material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_719323_Rb4Sb2 | Rb4 Sb2 | Rb8 Sb4 | C2/m | 12 | 0.005017 | 2026-01-31 20:37:59 | 1,064 | 2.571108 | 3.157767 | 3.222769 | 0.586659 | 0.065003 | 0.651661 | 0.651661 | -14.159485 | 0.415327 | 0.611793 | 0.765599 | -14.14281 | 0.042009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.201002254824393, 0.002251730031508, 0.0009735542659916], [-3.1020501395826874, 5.617873765064231, -1.8809458224223978], [-0.0037306717417646, 0.0160717064178833, 7.607149752024101]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.19841767776503, 0.002947569468913338, 0.002810626561527711], [-3.1008383618903097, 5.6932152701578005, -1.7266321186713876], [-0.00155144115791394, 0.21885127346730152, 7.598223418396218]], "pbc": [true, true, true], ... | 0.597573 | 0.765599 | [
0.026375426797151935,
-0.05129896054752805,
0.02613375753752553,
-0.0001264872505731679,
0.15890714789742152,
-0.09175335971454672,
-0.0037518060267565747,
-0.10771180305651919,
-0.04943792035561487,
-0.0830279861453604,
0.05760945258523836,
-0.18506370200826783,
0.03128003395550571,
-0.07... | [
0.02679124734509683,
-0.05110200532709156,
0.02693920078386366,
-0.0012094613845113993,
0.1601380444996521,
-0.09032559670085992,
-0.004093972378422717,
-0.10916366403432527,
-0.05051425467673722,
-0.08239909985864748,
0.05824462564379767,
-0.18553103799291296,
0.031711677400264406,
-0.076... | 1 | 1 | 0.240364 | 0.374403 | 0.229755 | 0.361223 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3178153_Cd1Hg2I6 | Cd1 Hg2 I6 | Cd2 Hg4 I12 | C2 | 5 | 0.00104 | 2026-01-31 23:05:51 | null | null | null | null | null | null | null | null | null | null | null | null | -14.295423 | 0.044623 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.013140531170901, 0.0054588912492084, -0.004352508525811], [3.0060265040693057, 6.8705447131584485, -1.690203360531545], [0.0083627517150509, 0.1891108711039649, 9.161005322480376]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.488736128204211, -0.0008899748836930463, 0.0004925735831930233], [3.234477462002322, 7.162281446682909, -1.8305579850809999], [0.016692389176281595, 0.10204108209491537, 9.548401359603405]], "pbc": [true, true, true],... | null | null | [
0.21294573583158793,
0.10862805308173593,
0.023734014391637383,
-0.19001294604001295,
0.008700428530779984,
-0.1499400149454262,
-0.1415191969343357,
-0.19564512966295677,
0.0775104347007221,
-0.07863876599530911,
-0.04625912819908061,
-0.17105907371576173,
0.1617560975923163,
0.0587362519... | [
0.20175430106228406,
0.10662471192936741,
0.023611997048910476,
-0.18860165399328124,
0.00320361643912384,
-0.14456073500798253,
-0.15570709429686486,
-0.2046765280833291,
0.0831334288954342,
-0.08221798829655856,
-0.04379048390332327,
-0.17676964939343193,
0.1596250326617642,
0.0658037599... | 1 | 1 | 0.086688 | 0.055284 | 0.099277 | 0.058653 | mattergen | mattergen_base |
mtgn_6155989_ | K1 Cd1 Ag1 Sb2 | K2 Cd2 Ag2 Sb4 | I-4m2 | 119 | 0.003225 | 2026-01-31 20:49:59 | 1,064 | 3.485532 | 3.579771 | 4.939925 | 0.094239 | 1.360154 | 1.454393 | 1.454393 | -13.847029 | 0.661994 | 0.68144 | 1.406185 | -14.19565 | 0.000623 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5467764126997094, -0.0201671018193342, -1.7390907610828878], [-0.6766859196118531, 4.493473497360647, -1.7457306328569506], [0.0722509525051086, 0.0921297607608662, 6.985563116220804]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.613154915338332, -0.005456796295718496, -1.7684806881576025], [-0.67167965344958, 4.558426025396412, -1.7750935255534601], [0.03198010814712866, 0.04562027612696272, 6.995251875652316]], "pbc": [true, true, true], "a"... | 0.91654 | 1.406185 | [
-0.0039707872937020244,
0.031089170549528318,
0.01859154978533604,
0.06080327562416308,
0.15333034299774861,
-0.07240596080135189,
-0.007354925975726244,
-0.10374997724631951,
0.05263479325163213,
-0.09728879439428138,
0.026458901561008396,
-0.18479018074375844,
0.03365082727243433,
-0.011... | [
-0.0028789867517490146,
0.03136272810855262,
0.020140917089856842,
0.05607834706363204,
0.15445130210424549,
-0.07042450945079148,
-0.009610902267419718,
-0.10628708566507454,
0.052394888233966666,
-0.09720343385037786,
0.02721686335559357,
-0.18877608326438697,
0.03416787964278939,
-0.010... | 1 | 1 | 0.770987 | 0.889503 | 0.739908 | 0.891706 | mattergen | mattergen_base |
mtgn_721857_Cs3Na1Sb2 | Cs3 Na1 Sb2 | Cs6 Na2 Sb4 | C2/m | 12 | 0.004608 | 2026-02-01 00:02:00 | 1,064 | 2.859978 | 3.106763 | 3.108381 | 0.246785 | 0.001618 | 0.248403 | 0.248403 | -14.359615 | 0.313324 | 0.563448 | 0.671588 | -14.405962 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.670336414725584, 0.0029228532875511, -0.0007848610441168], [-2.839230502249567, 6.5140469342638525, -1.8041336845725182], [-0.0020723784484917, -0.1552433610896581, 7.423541484147977]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.565629570877215, 0.0045001028875011305, -0.00029557340852721416], [-2.785319344988583, 6.757398590329822, -1.447531884545555], [-0.0016128568679434584, 0.2530309916091481, 7.410453454231764]], "pbc": [true, true, true... | 0.51612 | 0.671588 | [
0.019428430340490913,
-0.0977685902925584,
0.008114273217200913,
-0.025388859387878004,
0.1293185447883607,
-0.06301064651411613,
-0.07205766256328193,
-0.03440125903972751,
-0.09909503976159602,
-0.1011646646425533,
0.020312384881247248,
-0.12144410092883938,
-0.027587300117495144,
-0.118... | [
0.020848946993475004,
-0.0969277547241983,
0.008936870974564963,
-0.02527830653997615,
0.13059670699597486,
-0.061172981218689866,
-0.07187562094961901,
-0.03617153378406928,
-0.0994152127884632,
-0.10050177065629673,
0.02017145455148729,
-0.12191917669702673,
-0.026333638448460952,
-0.117... | 1 | 1 | 0.382005 | 0.374725 | 0.397404 | 0.374703 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_1396153_In1Sn2Bi1 | In1 Sn2 Bi1 | In1 Sn2 Bi1 | Pmmm | 47 | 0.008177 | 2026-01-31 23:36:45 | 1,064 | 2.20274 | 3.51207 | 1.803716 | 1.309331 | 1.708355 | 0.399024 | 1.708355 | -13.891588 | 6.372814 | 9.740295 | 5.646317 | -14.398409 | 0.012198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2739900916465094, 0.0001081626227383, -0.0029750862847264], [-8.71741114778e-05, 5.140321325317506, -0.000439709163417], [0.0062990018670955, 0.0001385974918842, 6.8626994725791395]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.235293763057392, 0.00010417092861507385, -0.0007435324725988771], [-9.758180580601017e-05, 5.216042834208408, -0.0009380401017863658], [0.011178049492864205, -0.0004963009919549797, 7.131608390196357]], "pbc": [true, ... | 7.253142 | 9.740295 | [
0.00654514112111966,
0.11095095963335677,
0.06428556678864822,
-0.06294985937665037,
0.15486348307464362,
-0.10298382793630863,
-0.06128193106820275,
-0.11474756005242245,
0.17459345831063694,
-0.07321254666445788,
-0.009345694936027011,
-0.2694333119570388,
0.011996892907475357,
0.0325834... | [
0.01220652806828805,
0.11713133198284684,
0.0652651962827012,
-0.07575845116730573,
0.15348865899337447,
-0.10215418227223474,
-0.06500124456128918,
-0.1163978793861842,
0.1773958429598067,
-0.07336856685711737,
-0.009487838190681112,
-0.28315426767628393,
0.015171377698179082,
0.039251264... | 1 | 6 | 0.336073 | 5.739087 | 0.327198 | 5.90165 | mattergen | mattergen_base |
mtgn_3441437_Li1Tl1Hg1Se2 | Li1 Tl1 Hg1 Se2 | Li2 Tl2 Hg2 Se4 | I-4m2 | 119 | 0.003025 | 2026-01-31 22:48:21 | 1,064 | 3.948638 | 3.949046 | 3.644573 | 0.000407 | 0.304472 | 0.304065 | 0.304472 | -14.086494 | 0.296216 | 0.294552 | 0.131579 | -14.347956 | 0.000617 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.120258549875647, -9.60899956193e-05, -1.193000230816795], [-0.345067945313769, 4.106179518540139, -1.1930958865724752], [-0.0196464994877945, -0.0242265891882125, 7.610986418414147]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.144870168435207, -4.368453616767638e-05, -1.1996859524792842], [-0.3469140044696404, 4.130779171752321, -1.1992209396231752], [0.0005902750051196237, -0.0011839127881506928, 7.7239608332547665]], "pbc": [true, true, t... | 0.240782 | 0.296216 | [
0.053731008264038704,
0.05218390741983785,
0.03921547405691651,
-0.05029246101999334,
0.03729086384498086,
-0.10167633351831204,
-0.06680474041651067,
-0.0925479755285823,
0.03143840538311339,
-0.05623356163968303,
-0.04028065724044114,
-0.17891168851037367,
0.04266767865678177,
0.02791885... | [
0.05538053067213278,
0.05540545573001428,
0.03959594590900771,
-0.05373178652908206,
0.04164958912096592,
-0.09856627019025485,
-0.06960337696324512,
-0.09684780449776195,
0.030557902260048175,
-0.058345722030146596,
-0.040320373795431935,
-0.18230004360210503,
0.045152586500129446,
0.0295... | 1 | 1 | 0.184419 | 0.255915 | 0.183989 | 0.29812 | mattergen | mattergen_base |
mtgn_4173777_RbNaTlSb2 | Rb1 Na1 Tl1 Sb2 | Rb2 Na2 Tl2 Sb4 | I-4m2 | 119 | 0.003875 | 2026-01-31 22:27:43 | 1,064 | 3.864487 | 3.936499 | 4.981602 | 0.072012 | 1.045103 | 1.117115 | 1.117115 | -14.167336 | 0.86635 | 0.906656 | 1.144752 | -14.30927 | 0.014503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.063059269512959, 0.0032091768582473, -1.9267305569460307], [-0.7344100723622139, 5.00930510653007, -1.9240983130256], [-0.1398488132487237, -0.1683751955520714, 7.229526157677114]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.193473425817626, 0.001447087734757129, -1.9799907764028], [-0.7550619714394974, 5.14344601674111, -1.9770364681817971], [-0.26546093461748815, -0.3136699229406472, 7.108143903660409]], "pbc": [true, true, true], "a": ... | 0.972586 | 1.144752 | [
-0.03637008370477375,
-0.016975391134409202,
0.02164523312815471,
0.025040820702532468,
0.13346298904855564,
-0.08782479534708817,
0.010654547071461856,
-0.057506434707913744,
0.006456978472965813,
-0.10655915895456372,
0.038290996706949805,
-0.1657000200740045,
0.03333158649063292,
-0.038... | [
-0.036400347147484066,
-0.016923873530549086,
0.02192210937505467,
0.0255409654829932,
0.13481763176794592,
-0.08594613347285243,
0.01066448849620288,
-0.05721696953341412,
0.006636899421085437,
-0.10717215425764423,
0.03783141209416461,
-0.1656309281135255,
0.03345462253605545,
-0.0383230... | 1 | 1 | 1.270215 | 0.686095 | 1.252762 | 0.667095 | mattergen | mattergen_base |
mtgn_3451065_Tl2Cd2Sn2 | Tl2 Cd2 Sn2 | Tl4 Cd4 Sn4 | Cm | 8 | 0.003192 | 2026-01-31 22:57:12 | 1,064 | 4.759463 | 6.234078 | 6.086475 | 1.474614 | 0.147603 | 1.327012 | 1.474614 | -13.547702 | 3.658017 | 4.494322 | 4.590695 | -14.348097 | 0.008297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.553961917344998, -0.0513384587842799, -1.993480328699256], [-2.068540055407589, 5.890259823421122, 1.6416414915136752], [-0.0261855050868285, 0.1570697957731234, 6.452856928891016]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.663571195534566, -0.000313562023770566, -1.9733762510027555], [-2.111253772767154, 5.932494337247589, 1.4898935577687942], [-0.003754693060208599, 0.0032192393944370356, 6.440778380084595]], "pbc": [true, true, true],... | 4.247678 | 4.590695 | [
-0.043072945536924916,
0.029845284115442187,
0.03831170641488495,
-0.08156020921667716,
0.06845797240753944,
-0.16392568395251586,
0.00450999642682928,
-0.0958156929901507,
0.053897126003163924,
-0.04901292535073249,
-0.032303541340766496,
-0.18596564414140918,
0.024660630162105682,
-0.012... | [
-0.04190495860283483,
0.02971286207206374,
0.03815630708938891,
-0.08939274491252908,
0.06763086845132683,
-0.1609499623640537,
0.0032693530678051023,
-0.0978899368544161,
0.053561121459699525,
-0.04739728785928323,
-0.029587753144876577,
-0.19003488935742352,
0.02422148647502464,
-0.00786... | 1 | 1 | 1.120305 | 2.484464 | 1.125653 | 2.497127 | mattergen | mattergen_base |
mtgn_6214057_ | K1 Cd1 Sn2 Pb1 | K2 Cd2 Sn4 Pb2 | Imm2 | 44 | 0.004542 | 2026-01-31 22:44:13 | 1,064 | 3.554739 | 3.904102 | 4.675432 | 0.349363 | 0.77133 | 1.120693 | 1.120693 | -13.693853 | 1.305708 | 1.334058 | 1.250066 | -14.329079 | 0.016995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.809855827132542, -0.0118437762491917, -1.8289374370926434], [-0.729388650774567, 4.71002173316046, -1.871542908684612], [-0.0527302192795916, 0.030073266853827, 7.0692657782865345]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8312097690169455, 0.001740111629487448, -1.8416215956813327], [-0.7313216568523271, 4.802613487661444, -1.9173066990893322], [-0.018084372807931227, 0.02353927112351573, 7.210243415074768]], "pbc": [true, true, true],... | 1.296611 | 1.334058 | [
-0.038193813586949926,
0.04109021924817923,
0.0415472149294423,
-0.06727556129683747,
0.09113794827681096,
-0.08006751687143278,
-0.0013905246591764508,
-0.11478846977365428,
0.06541646112874103,
-0.040965023808940265,
-0.016789524481103112,
-0.20065417313926398,
0.02305791577287473,
0.001... | [
-0.036827201217101146,
0.04244097251336883,
0.042035768786438596,
-0.07649587547515133,
0.08977551242633575,
-0.07685664858484213,
-0.004222413947796322,
-0.11671134917901724,
0.06663420503654414,
-0.03909036342287036,
-0.014311264973100552,
-0.20830277563852864,
0.02143268309950945,
0.006... | 1 | 1 | 1.41687 | 2.531514 | 1.367342 | 2.538446 | mattergen | mattergen_base |
mtgn_6132689_ | Se3 S1 | Se3 S1 | P1 | 1 | 0.006655 | 2026-01-31 20:50:48 | 1,064 | 3.675634 | 2.934189 | 3.314831 | 0.741445 | 0.380643 | 0.360802 | 0.741445 | -14.389043 | 0.103356 | 0.050627 | 0.060048 | -14.180249 | 0.049293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.030296876646239, 0.0766064706465747, -0.2361516512514249], [-0.0468337041780399, 4.269775045396439, -2.7310638736736794], [0.015905355277974, 0.009147824286059, 5.460296218457491]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.187598156588966, 0.04960258036443326, -0.26114604361196153], [-0.07141186562821139, 4.504925661722861, -2.9658236910095472], [0.014827989930556527, 0.03472473576479737, 5.968912137079019]], "pbc": [true, true, true], ... | 0.071344 | 0.103356 | [
-0.026948497447178563,
0.038420285179534594,
-0.05380381933679434,
0.10398054900010315,
-0.054770508597014725,
0.027195659494205257,
-0.10411736643368377,
0.1294623516852148,
0.1095778457949738,
-0.013163350669365453,
-0.05615752665915624,
-0.12963486564255025,
-0.0850325099160258,
-0.0124... | [
-0.04398573169110215,
0.01799492186183829,
-0.06392313044528504,
0.10582053700097455,
-0.06251036905137891,
0.040624623801026355,
-0.1300334450185364,
0.09676234060234037,
0.11248981090910866,
0.005015339604087928,
-0.05094254428573495,
-0.1165988271713407,
-0.06629570864004793,
-0.0007522... | 1 | 1 | 0.476487 | 0.433819 | 0.769213 | 0.509504 | mattergen | mattergen_base |
mtgn_3340609_K1Li1Zn1Sb2 | K1 Li1 Zn1 Sb2 | K2 Li2 Zn2 Sb4 | I-4m2 | 119 | 0.003656 | 2026-02-01 00:24:57 | 1,064 | 3.615657 | 3.642297 | 4.537677 | 0.02664 | 0.89538 | 0.92202 | 0.92202 | -14.24346 | 0.632278 | 0.598523 | 0.75413 | -14.432431 | 0.001162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.444721113817791, 0.0048221001894328, -1.7161405281075643], [-0.6579209390442256, 4.392507163412782, -1.722301687967195], [0.0167761039615419, 0.0280014407653137, 6.654502152582243]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.509008179594748, -0.0010087753019261496, -1.7398884599978632], [-0.674054413552665, 4.455840674580952, -1.7481676562546251], [-0.014121339411524316, -0.010991273474226022, 6.665962651334408]], "pbc": [true, true, true... | 0.661644 | 0.75413 | [
-0.04107174452407296,
0.009979121223760554,
-0.003986309290546264,
0.0581645252621857,
0.12056963927883983,
-0.024596392432287357,
0.009924697957461048,
-0.07058780950807211,
0.037232748022615024,
-0.049512111079372506,
0.03427425432328446,
-0.1485465407090217,
0.052633185094785796,
-0.011... | [
-0.040577652243283815,
0.009949881176434472,
-0.004260426270915468,
0.05545664594298087,
0.12131052217098275,
-0.022089541013424262,
0.007925107327269766,
-0.07162939141059564,
0.037387574228845796,
-0.049994692547546474,
0.03414895446284347,
-0.1503816077218528,
0.0535852977140149,
-0.010... | 1 | 1 | 0.353093 | 0.399292 | 0.34217 | 0.385582 | mattergen | mattergen_base |
cd-251023-cd7cd17bc3d444e8a0e7b6b4bd1b6598 | Li1 Te2 As1 | Li1 Te2 As1 | Pm | 6 | 0.007065 | 2026-01-31 22:14:10 | 1,064 | 5.557275 | 5.922039 | 3.843094 | 0.364765 | 2.078946 | 1.714181 | 2.078946 | -14.310089 | 6.104449 | 4.33116 | 0.736321 | -14.298747 | 0.040811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.06267353582537, -0.0018312462460044, 0.0082000646942618], [0.0014527803985459, 4.165001087465339, -0.2420244036951411], [-0.007870035208943, -0.0769111246246642, 6.185959133736123]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.099197203576517,0.0,0.013517151561116578],[0.00299751148307664,4.302540072074484,-0.19311395621672853],[0.0,0.0,6.27521089]],"pbc":[true,true,true],"a":4.09921949,"b":4.30687277,"c":6.27521089,"alpha":92.56992165,"beta":89.81... | 3.723977 | 6.104449 | [
-0.06062195899776328,
0.07145180274147528,
-0.08441459025716973,
-0.0015418076582875244,
0.0761096958455686,
0.1196658025647667,
0.042601882060053275,
-0.09210085336536254,
0.08728147282838244,
-0.054152484066309146,
0.15289399673151366,
-0.05963853841189106,
0.10208147118958803,
0.0796171... | [
-0.05647638444945607,
0.07177722923677114,
-0.08443961643541463,
-0.009140847265591001,
0.07751259658225476,
0.1251941300334036,
0.04082272873617392,
-0.09463025454435274,
0.08647181496255435,
-0.054989773708948086,
0.15087334497434396,
-0.06413186342779535,
0.10662887056733374,
0.08041409... | 1 | 1 | 2.008647 | 1.719449 | 1.914611 | 1.964952 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3058817_Rb2Cd4Sn2 | Rb2 Cd4 Sn2 | Rb4 Cd8 Sn4 | Cmcm | 63 | 0.004297 | 2026-02-01 00:01:24 | 1,064 | 4.779252 | 3.783152 | 4.033224 | 0.9961 | 0.250072 | 0.746028 | 0.9961 | -13.157271 | 1.097065 | 2.587922 | 1.514198 | -14.406198 | 0.010918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.355395091753943, 0.0114018938729485, 0.000728271006097], [-2.671046129052389, 6.024817019761297, -0.0007543783411344], [-0.0007831980301674, -0.0002749203397942, 7.477695016749603]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.389692994216268, 0.0031584313859072998, 0.0005850131118355103], [-2.6976636938362653, 6.010865390191243, -0.0006514514200304384], [-0.0010095744125172357, -0.00026417208704288263, 7.826256418061109]], "pbc": [true, tr... | 1.733062 | 2.587922 | [
0.006688877173622914,
0.02395583667955155,
0.04534198776254333,
-0.04946808774917308,
0.0960349826669804,
-0.11993867092211008,
0.02408792276350031,
-0.12323400546147092,
0.020354036776950604,
-0.021831051425664424,
-0.013821096480113246,
-0.17347733404984572,
0.023576346034121967,
-0.0583... | [
0.007564962160226193,
0.023569861949899427,
0.04574868168921264,
-0.059795230111846225,
0.09607147007097107,
-0.11492341614476126,
0.0219604333352395,
-0.12659367270816815,
0.020156650495033353,
-0.019092728180836727,
-0.009534416645082798,
-0.17894323470745715,
0.020695028599608506,
-0.05... | 1 | 1 | 2.003322 | 1.597883 | 1.93416 | 1.520629 | mattergen | mattergen_base |
cd-251023-0a700607a63840beb367e72923cea2bc | Hg2 Te2 Se2 | Hg2 Te2 Se2 | P1 | 1 | 0.00959 | 2026-01-31 22:00:42 | 1,064 | 4.743124 | 5.790287 | 5.591335 | 1.047163 | 0.198953 | 0.84821 | 1.047163 | -13.983016 | 1.258263 | 1.034275 | 1.306531 | -14.249928 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.358784878450451, -0.4137320582118982, 0.0655412079170098], [-1.3706953147383236, 3.930848691597021, -0.2737013978133497], [0.375767349318498, 0.1774698384471947, 10.560968250776842]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.514344337405129,0.0,-0.09367811548429866],[-1.022394441672131,4.188073567375036,-0.3019794833345009],[0.0,0.0,10.48259441]],"pbc":[true,true,true],"a":4.5153162,"b":4.3216249499999995,"c":10.48259441,"alpha":94.00688661,"beta... | 1.19969 | 1.306531 | [
0.08789885897502986,
0.07203465156039203,
-0.0301242745982407,
-0.03565172327305452,
0.050956219553861565,
0.0033035850130228076,
0.016794546618259815,
-0.14694867797620403,
0.0931534195861235,
-0.05412284398148515,
0.0037199407374588003,
-0.12505766847568425,
0.019731127660626943,
0.05469... | [
0.08771449957034973,
0.08279785669389352,
-0.023739280184936193,
-0.045306619605724935,
0.05026857335225072,
0.01434610402258954,
0.005225575311832324,
-0.1586902627139771,
0.09338138804586642,
-0.0586070248992899,
0.0027947184423197263,
-0.13653208978697404,
0.020133991851365458,
0.054175... | 1 | 1 | 0.741048 | 0.992745 | 1.241952 | 1.159521 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3390465_Li2O1 | Li2 O1 | Li8 O4 | Fm-3m | 225 | 0.000004 | 2026-01-31 23:01:12 | 1,064 | 1.721192 | 1.721192 | 1.721163 | 0 | 0.000029 | 0.000029 | 0.000029 | -14.293896 | 0.001511 | 0.001511 | 0.001511 | -14.36751 | 0.000187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7867383398613677, 0.0050601415117316, -1.6121730426212058], [-1.8718614341345123, 2.6194152176588283, -0.0127492995716573], [0.0027781303128336, 0.018096947821532, 3.219363986391179]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8342928014186386, 0.005469773927012525, -1.6394864236266173], [-1.9031680744895336, 2.6640919125448654, -0.012391549508563814], [0.0029894324478258513, 0.01922992109362372, 3.2741885955235692]], "pbc": [true, true, tr... | 0.001511 | 0.001511 | [
-0.11980016240334239,
-0.031898193533773524,
0.019617531520912227,
0.00029151519844886525,
0.06737670756761381,
-0.07247548089644999,
-0.023316785272101848,
0.03173243612453657,
-0.02369919453857588,
0.016627272332832038,
-0.060483229185509545,
0.03474527347633827,
0.14778624691028155,
-0.... | [
-0.11749535643499269,
-0.03087435486018555,
0.012793006558018467,
0.0005497580197104482,
0.07736765941445602,
-0.07190362347122294,
-0.02498718255051378,
0.03269909246580257,
-0.024687116753264644,
0.02342305476360135,
-0.056997648062924226,
0.04584778919595525,
0.15020102335115262,
-0.047... | 5 | 5 | 0.002408 | 0.006755 | -0.009204 | 0.006872 | mattergen | mattergen_base |
cd-251119-04e5ea3e20534ab180985c7d38e6c48d | In1 Ge1 Te2 | In3 Ge3 Te6 | R-3m | 166 | 0.006303 | 2026-01-31 22:16:42 | 1,064 | 5.934013 | 6.053023 | 6.036321 | 0.11901 | 0.016702 | 0.102307 | 0.11901 | -14.040646 | 1.502802 | 1.56022 | 2.210038 | -14.306296 | 0.005936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166965458433057, 0.0068394007849581, 1.2284297667161512], [1.8950925813830897, 3.712891259877107, 1.253551554174838], [0.071351894841676, 0.0867305774386842, 7.380317606268142]], "pbc": [true, true, true], "a": 4.3442... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.157203425185498,0.0,1.218056281181594],[1.8907435935947834,3.6942424273225867,1.2220637578937459],[0.0,0.0,7.56168706]],"pbc":[true,true,true],"a":4.33197431,"b":4.3261736299999995,"c":7.56168706,"alpha":73.5916392,"beta":73.... | 1.757687 | 2.210038 | [
0.007017445455048638,
0.06626445527727459,
-0.0015500373270719119,
-0.041510771178989686,
0.07857808635119312,
0.0894586060504958,
0.032739183760837745,
-0.1672029454115554,
0.11044072544188598,
-0.05087280558652092,
0.13153828154075853,
-0.14669244656992886,
0.06546565362516059,
0.0510953... | [
0.00937800668394156,
0.06933881903744073,
0.0012065991184459363,
-0.04854327532243237,
0.07920524967619731,
0.09114768547215854,
0.0294623630314307,
-0.1714830273080452,
0.10977216315457053,
-0.05239812930643198,
0.13039065897396074,
-0.15359138064686512,
0.06942447717801173,
0.05267291248... | 1 | 1 | 0.207849 | 1.472595 | 0.209069 | 1.621507 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_2859353_Rb1Li1Cd1Te2 | Rb1 Li1 Cd1 Te2 | Rb2 Li2 Cd2 Te4 | I-4m2 | 119 | 0.000001 | 2026-02-01 00:19:56 | 1,064 | 2.779163 | 2.778794 | 2.837071 | 0.000369 | 0.058277 | 0.057909 | 0.058277 | -14.245975 | 0.042963 | 0.043544 | 0.071235 | -14.424335 | 0.001142 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428799868649087, 0.0005656074169517, -1.2591024564272302], [-0.3574448740856968, 4.413870503911556, -1.254798519860138], [-0.0206654850107526, -0.0291514732000387, 8.357581568454144]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.43624576175408, 0.00034103584401154355, -1.260706243329606], [-0.35808130298851004, 4.421204871292312, -1.2557306723233073], [0.02654473132376701, 0.023144513409146097, 8.534482868226204]], "pbc": [true, true, true], ... | 0.052581 | 0.071235 | [
0.0036202939303639284,
-0.01802731875502847,
0.00581932634824901,
-0.05219514373739017,
0.0852187842368424,
-0.014982996297224277,
0.03554265617765883,
-0.13882395103087997,
0.010934429290570136,
-0.06701011182086755,
0.07500203858095697,
-0.12455284918089005,
0.06583240255225999,
-0.00081... | [
0.005342572933122759,
-0.0173824751679683,
0.007188740637978838,
-0.05630722730200819,
0.08685312958402303,
-0.013698865328475118,
0.03267633680656288,
-0.1414485019197492,
0.010339874437473801,
-0.06828510487709663,
0.07472829815200246,
-0.1274456397277495,
0.06597191054062175,
0.00052264... | 1 | 1 | 0.237568 | 0.076855 | 0.230173 | 0.074713 | mattergen | mattergen_base |
mtgn_3051675_Cs1In1Se2 | Cs1 In1 Se2 | Cs2 In2 Se4 | I-4m2 | 119 | 0.003992 | 2026-01-31 21:55:44 | 1,064 | 2.526132 | 2.52719 | 2.639885 | 0.001058 | 0.112695 | 0.113753 | 0.113753 | -13.94205 | 0.147795 | 0.145913 | 0.045741 | -14.282814 | 0.010673 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.04347287382686, 0.0027834673576116, -1.0715117192965502], [-0.2845932870203882, 4.035173387459519, -1.0639102042974584], [0.041556368368343, 0.0294564982546287, 8.324531655999058]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.084116717208865, 0.0035278080627395877, -1.082214581365186], [-0.28678006279208507, 4.077358222051087, -1.0746868765980064], [0.06993174973955894, 0.05925056670130841, 8.513174256630172]], "pbc": [true, true, true], "... | 0.11315 | 0.147795 | [
0.08233376708191312,
0.024337920186681808,
0.04404759649936433,
-0.027926271445039688,
0.03643470216001331,
-0.04121130338801226,
-0.09522729846584757,
-0.0725005116257139,
0.00903523563041726,
-0.06239926531901804,
0.0055849318861366055,
-0.1528663660733748,
-0.017569011820702522,
-0.0573... | [
0.08270202494833129,
0.025213678393012206,
0.04549175615799395,
-0.030977914615427656,
0.03902877315900932,
-0.0382298807114808,
-0.09738807299632884,
-0.07368684404689514,
0.006998595931033812,
-0.0639195724435823,
0.0044497923841408165,
-0.1538178040708559,
-0.016494375480256215,
-0.0539... | 1 | 1 | 0.200746 | 0.07888 | 0.183532 | 0.071858 | mattergen | mattergen_base |
mtgn_750826_Cs1Tl2Te2 | Cs1 Tl2 Te2 | Cs2 Tl4 Te4 | I4/mmm | 139 | 0.008546 | 2026-01-31 21:59:43 | 1,064 | 3.424168 | 3.417197 | 3.417424 | 0.006971 | 0.000227 | 0.006744 | 0.006971 | -14.108573 | 0.218915 | 0.218937 | 0.442702 | -14.281802 | 0.04377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.95937718898799, -0.0021485206800731, -1.636423934625053], [-0.5390261490015111, 4.933821268972995, -1.6393265236666368], [0.010827229380413, 0.0167510854535726, 8.413854628679532]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.932629449276989, -0.0023576893597458738, -1.6293176325139382], [-0.5358566714411462, 4.906421016838652, -1.6307908777416589], [0.13186151494191764, 0.15411504154479708, 8.742543996725363]], "pbc": [true, true, true], ... | 0.293518 | 0.442702 | [
-0.017568519490525562,
-0.06568601729771772,
-0.019583316729301636,
-0.111751823785576,
0.07286003114270333,
-0.08385487003262315,
0.00784552285253431,
-0.09611801407764069,
-0.006262866333077044,
-0.09581085347310014,
0.06953201539419487,
-0.11614995280247686,
-0.009420073893078185,
-0.01... | [
-0.017988952430110193,
-0.06269072335214854,
-0.018262317671144775,
-0.11232924747548964,
0.07639021549778922,
-0.07717893747433727,
0.003091197743244145,
-0.09965081000995538,
-0.004682366000998239,
-0.09540915217561989,
0.069855813812617,
-0.11949306017505582,
-0.005100532434604057,
-0.0... | 1 | 1 | 0.620936 | 0.310358 | 0.735561 | 0.333169 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-b058a650c24b47298cd9647141378b0f | Rb1 Pb1 I3 | Rb1 Pb1 I3 | P4mm | 99 | 0.005147 | 2026-01-31 21:19:34 | 1,064 | 2.365289 | 2.365522 | 2.365458 | 0.000233 | 0.000063 | 0.000169 | 0.000233 | -13.843751 | 0.01708 | 0.0171 | 0.0171 | -14.167385 | 0.121041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.264148849180979, 0.0030036846196312, -0.010307889405474], [0.0022729447643728, 6.265456727986613, 0.0327856678014833], [0.0104613999354451, -0.0288494373133765, 6.264384982395116]], "pbc": [true, true, true], "a": 6.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.4531347459185815,0.0,-0.022427918248462846],[-0.0007216021771193611,6.452019978229264,0.06648328674190819],[0.0,0.0,6.86447467]],"pbc":[true,true,true],"a":6.45317372,"b":6.45236254,"c":6.86447467,"alpha":89.40963033,"beta":9... | 0.017093 | 0.0171 | [
0.14747514422252647,
0.04574108187172541,
0.0010530845291075036,
-0.18901361876704542,
0.027645794701870806,
-0.1000762848631264,
-0.20875037510272523,
-0.18332324592520238,
0.037449297879118514,
-0.11976511038061836,
0.018369489180548464,
-0.20848672190770542,
0.17766185517865604,
0.01050... | [
0.14710815679448988,
0.05433694758253906,
0.0016280685889698055,
-0.19871851200821417,
0.03202614970133949,
-0.0906131887442734,
-0.22488723377154313,
-0.19943968654220218,
0.040058136705067096,
-0.12910723634605165,
0.015603408053402665,
-0.22842457541472844,
0.18491212988507813,
0.014296... | 1 | 6 | 0.079467 | 0.064784 | 0.031955 | 0.067966 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_749694_Tl1Sn1Te1Se1 | Tl1 Sn1 Te1 Se1 | Tl3 Sn3 Te3 Se3 | R3m | 160 | 0.004068 | 2026-01-31 22:32:25 | 1,064 | 4.368637 | 4.486366 | 5.470019 | 0.11773 | 0.983653 | 1.101383 | 1.101383 | -13.983078 | 1.933155 | 2.181097 | 1.328387 | -14.320246 | 0.01054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0555075106107985, -0.0094695708497146, 1.067557230378359], [1.8803091173055204, 3.595576785124481, 1.0671555373723798], [-0.0069256859604338, -0.0011700694086075, 8.332330964308163]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112269509395151, 0.0005396269402510656, 1.0776265935477052], [1.9155241316034162, 3.640732002751404, 1.0775292318922474], [-0.015710975020084755, -0.005721864083453496, 8.443797303362121]], "pbc": [true, true, true], ... | 1.814213 | 2.181097 | [
-0.00885556059983875,
0.08404861865509344,
0.0035388324321224372,
-0.06810396999062876,
0.079138482384281,
-0.06813300351595511,
-0.03514354971556312,
-0.09137840264822486,
0.07226336516278603,
-0.0771885323289348,
0.01450509726640875,
-0.17452495906280094,
0.04187308742748591,
0.066701139... | [
-0.00577981645858899,
0.08674613210784447,
0.004478555508485669,
-0.0760400534654572,
0.08183043975368626,
-0.06640421282833586,
-0.03791934104250493,
-0.09701431280347958,
0.06935880968652536,
-0.07902106831080419,
0.012855871544983494,
-0.18249449230652331,
0.04526582746183307,
0.0704775... | 1 | 1 | 0.739986 | 1.158066 | 0.853439 | 1.290062 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-5c866f2e5ad14da08721853f287b6624 | Rb1 Te1 As1 Se1 | Rb1 Te1 As1 Se1 | Pm | 6 | 0.004935 | 2026-01-31 22:12:37 | 1,064 | 4.011717 | 2.889371 | 3.286181 | 1.122346 | 0.39681 | 0.725536 | 1.122346 | -14.204613 | 0.839329 | 0.408982 | 0.165192 | -14.29403 | 0.021994 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.145399069986434, 0.0023906018913307, -0.0054473679256801], [-0.0042477492597177, 4.874266423392591, -1.2538066220654023], [0.000658897964575, -0.1635638600111828, 7.0210191780993885]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.323890387548884,0.0,-0.005868507480964964],[-0.006995737873403687,4.933259667292322,-1.1462747980830232],[0.0,0.0,7.05436963]],"pbc":[true,true,true],"a":4.32389437,"b":5.06468615,"c":7.05436963,"alpha":103.08091788,"beta":90... | 0.471167 | 0.839329 | [
0.003471634380245529,
0.08356523559086544,
-0.056606883183006336,
0.01479429448889305,
0.08175482102527705,
0.06429603612276816,
-0.00920071159826568,
-0.05753591250037593,
0.07030566971876841,
-0.051279659481397455,
0.11048654069559888,
-0.08612315937395686,
0.03194919285385417,
0.0216948... | [
0.0005026715511307943,
0.08514758370868547,
-0.05433263406950592,
0.012998666383465054,
0.08095248055571753,
0.06856099930784186,
-0.012741680866399364,
-0.058172157429480204,
0.06785604849148102,
-0.0519378456058211,
0.11410108775667097,
-0.08636982584586057,
0.033184729472375274,
0.02716... | 1 | 1 | 0.981747 | 0.455067 | 1.264441 | 0.465779 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3361388_K1Al1Cd1Sn2 | K1 Al1 Cd1 Sn2 | K2 Al2 Cd2 Sn4 | I-4m2 | 119 | 0.007633 | 2026-01-31 21:59:45 | 1,064 | 4.466811 | 4.553954 | 4.601277 | 0.087143 | 0.047323 | 0.134466 | 0.134466 | -13.648394 | 1.216964 | 1.220654 | 0.957419 | -14.28602 | 0.003301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.588782020499869, -0.0020857748988152, -1.7589626353620964], [-0.6726574343457379, 4.53909499003019, -1.7593653490299082], [-0.0053946368330204, -0.0060259184765575, 6.887639074919039]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.654672396103345, -0.00039118023511097624, -1.7806920343269437], [-0.6809887497312035, 4.604281864150955, -1.7820869483943218], [-0.011851628676993324, -0.014995672535286997, 6.95616104584712]], "pbc": [true, true, tru... | 1.131679 | 1.220654 | [
-0.06548517225309394,
0.048751230359861314,
0.04018468417727696,
-0.04196909860333896,
0.09416320016083912,
-0.034706356966655784,
0.029708755358047956,
-0.11445950251142785,
0.09310925424540974,
-0.006362861239903832,
0.0017891537839774985,
-0.19550984199667515,
0.007718129266827543,
0.03... | [
-0.06243479858354328,
0.04873473692579628,
0.038142795884834824,
-0.0487782349734618,
0.09351651942152446,
-0.030273524425412885,
0.027545912201028,
-0.11734414147019867,
0.0941064208523702,
-0.006871286073677494,
0.003795478772458566,
-0.20175242258930576,
0.007014511694215066,
0.03726423... | 1 | 1 | 0.717324 | 1.399833 | 0.6956 | 1.381774 | mattergen | mattergen_base |
cd-251101-0f7e2c6184db445c9774ece98b2af10d | Cs2 Te2 I1 | Cs4 Te4 I2 | Cm | 8 | -0.0004 | 2026-02-01 00:36:16 | 1,064 | 2.205408 | 1.634452 | 1.916282 | 0.570957 | 0.28183 | 0.289126 | 0.570957 | -14.357493 | 0.020654 | 0.12261 | 0.006184 | -14.419412 | 0.021186 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3236731633491425, 0.0225993013500441, -0.0012099559749078], [2.6247491431837884, 5.038335167728553, -0.0071067542835724], [-0.0027135620004809, -0.0139159374859399, 10.069596204894289]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.242581345814097,0.0,0.00020949910024354804],[2.5636204787293995,5.127652729769094,0.0005639847820682705],[0.0,0.0,10.00195347]],"pbc":[true,true,true],"a":5.24258135,"b":5.732797989999999,"c":10.00195347,"alpha":89.99436332,"... | 0.049816 | 0.12261 | [
0.08048116840382326,
-0.061187615505901925,
-0.05719534477023769,
-0.13180693026020704,
0.09652676280301929,
0.031688440462270914,
-0.07261309744482092,
-0.11377066002598049,
-0.03782019143347921,
-0.101447618802609,
0.07821935367175509,
-0.11352193822157615,
0.019265192710697727,
-0.04242... | [
0.08061433388129649,
-0.06009022660712783,
-0.05836332557665449,
-0.1311028427043141,
0.09666596762532056,
0.03346989030450771,
-0.07423870367454653,
-0.11475373700111946,
-0.03695895446713256,
-0.1024250522976656,
0.07955381071109684,
-0.11308775303836086,
0.020506942964670313,
-0.0438226... | 1 | 1 | 0.553687 | 0.134632 | 0.544823 | 0.14264 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_4132028_CaCd3Sn2Hg | Ca1 Cd3 Sn2 Hg1 | Ca3 Cd9 Sn6 Hg3 | R3m | 160 | 0.005803 | 2026-01-31 21:48:19 | 1,064 | 4.276827 | 4.491532 | 5.218475 | 0.214705 | 0.726942 | 0.941648 | 0.941648 | -13.22459 | 4.176811 | 3.645348 | 2.019153 | -14.262789 | 0.018611 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.861416403919964, 0.0053513610819936, 1.5178987893538394], [2.1920571945373593, 4.338159178508525, 1.517648726706118], [-0.0760632257617942, -0.0483451049138927, 8.562867681205162]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.979450795682107, -0.00032733890840531667, 1.5806076132225195], [2.2401686572546895, 4.446414555245015, 1.5801182163113865], [0.03737425286012351, 0.02106200506186668, 8.544687141713476]], "pbc": [true, true, true], "a... | 3.280438 | 4.176811 | [
0.020021629954965068,
0.017983674991816374,
0.045320494216369266,
-0.07269878360373508,
0.05324486617562828,
-0.09321088541411494,
0.04385330768150069,
-0.12670637869303097,
0.05594298537652454,
-0.017934267112149037,
-0.049950003102654794,
-0.17854473385721145,
0.002775046674412442,
0.003... | [
0.022793214977680953,
0.019445324793541087,
0.04735671705073584,
-0.08819314882119936,
0.05178078763718623,
-0.0892585609259978,
0.041010552026191346,
-0.1323979203975479,
0.05757273452909633,
-0.01541592961107143,
-0.04687700065065625,
-0.18830990512396384,
-0.0003540029029289856,
0.00948... | 1 | 1 | 1.842688 | 2.339369 | 1.698177 | 2.355628 | mattergen | mattergen_base |
mtgn_3613446_Ba1Ga2Sn1Hg1 | Ba1 Ga2 Sn1 Hg1 | Ba2 Ga4 Sn2 Hg2 | I-4m2 | 119 | 0.002686 | 2026-01-31 21:32:13 | 1,064 | 3.976617 | 3.843045 | 4.37788 | 0.133572 | 0.534835 | 0.401263 | 0.534835 | -13.71119 | 4.537663 | 4.629427 | 3.533091 | -14.254663 | 0.009124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504761911626631, -0.0189196674965106, -1.79850259606276], [-0.7309469494189551, 4.447063119900109, -1.7996767596666157], [-0.0164364680023948, -0.0213973111707885, 6.523520156606514]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.644666610676901, -0.002803231041029529, -1.8498010350394], [-0.7366116032355746, 4.586763023587065, -1.8496593307659752], [-0.11028161248625078, -0.1295695135098397, 6.478595743141275]], "pbc": [true, true, true], "a"... | 4.233394 | 4.629427 | [
0.03369920921029437,
0.05550965814922006,
0.09312309995881524,
-0.08822517607601872,
0.029706699154190948,
-0.07642823437713334,
0.08428519154730107,
-0.14020457855015195,
0.07842567451450486,
0.034458131829773087,
-0.025170574599338757,
-0.17625781765572918,
0.0282164225627497,
0.01196842... | [
0.03746148471295083,
0.06054237991628195,
0.09334643079583288,
-0.09673098846854937,
0.028639549814171966,
-0.07447758482104175,
0.08086591980257989,
-0.14526834718844323,
0.07944418088971368,
0.034168668121945654,
-0.024013828682722102,
-0.18474576739929166,
0.03032378392441882,
0.0198381... | 1 | 1 | 1.049935 | 1.59319 | 0.978075 | 1.601379 | mattergen | mattergen_base |
mtgn_6081832_ | Rb1 Cd1 Sn2 Pb1 | Rb2 Cd2 Sn4 Pb2 | Imm2 | 44 | 0.003433 | 2026-01-31 20:47:32 | 1,064 | 3.926975 | 3.835973 | 4.621249 | 0.091002 | 0.785275 | 0.694274 | 0.785275 | -13.602224 | 1.456719 | 1.256539 | 1.276495 | -14.186514 | 0.015222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8314291184580105, -0.0094621785967879, -1.8528040321528245], [-0.7270344728762855, 4.793413076532931, -1.8535474084934527], [-0.0378749678101482, -0.0582989019122859, 7.096015300842261]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.914640099103824, 0.0024929978458318462, -1.8892523077578225], [-0.7268497499688271, 4.8685838135570085, -1.8878615185566117], [-0.023398503232690025, -0.038605161926355706, 7.275182086133462]], "pbc": [true, true, tru... | 1.329918 | 1.456719 | [
-0.01693946855420287,
0.03563651642380292,
0.03142846359129581,
-0.088138311118694,
0.0888788638016024,
-0.08525445330581809,
-0.016253414491973494,
-0.1247728999507883,
0.05094625809773803,
-0.06287270655899577,
-0.017389032935488512,
-0.19545490863372597,
0.02640999607322257,
-0.01257840... | [
-0.01461852344587744,
0.037135844544735286,
0.0322044117827283,
-0.10078633274901702,
0.087108223720307,
-0.08030269063208166,
-0.019417156473534796,
-0.1272405768147548,
0.051583299156867254,
-0.060035266749394946,
-0.013817592264620366,
-0.20476574585476665,
0.025582992115330532,
-0.0055... | 1 | 1 | 1.393543 | 2.284897 | 1.322254 | 2.268971 | mattergen | mattergen_base |
mtgn_6053239_ | In1 Ag1 Se2 | In1 Ag1 Se2 | P-4m2 | 115 | 0.000214 | 2026-01-31 21:18:33 | 1,064 | 3.063581 | 3.068726 | 3.666725 | 0.005146 | 0.597999 | 0.603145 | 0.603145 | -13.904587 | 0.315954 | 0.313338 | 0.335967 | -14.23699 | 0.008514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.239977540851565, 0.0002829632709408, 0.0001831732428643], [-0.001615797034281, 4.2428850284602015, -0.0015150733143577], [0.001179209593114, 0.0038084455196604, 6.184528768695763]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309739112585797, 0.0007035703069038031, 0.0015659241618451124], [-0.0012271092487867346, 4.314248378955273, 0.0003655472622473139], [0.003212011281886157, 0.006639234155604337, 6.262576955199886]], "pbc": [true, true,... | 0.321753 | 0.335967 | [
0.04658637777725675,
0.09323991249247746,
0.06685463886400432,
0.0371337985777408,
0.02898532081930756,
-0.031430634556858655,
-0.08262864711016722,
-0.13106868351873627,
0.09894461148187889,
-0.07971882682665135,
0.005579135897252558,
-0.1958113633806538,
0.01051779082755483,
0.0003491408... | [
0.04701295082153292,
0.09157084484975905,
0.06772349922888757,
0.031083429804952063,
0.03283014386967056,
-0.019773059108735985,
-0.08836064124120463,
-0.13755473636016521,
0.10081110820031522,
-0.0817036214806843,
0.006645023107216886,
-0.20479863523177172,
0.011685196244365214,
0.0021318... | 1 | 1 | 0.072237 | 0.179819 | 0.074325 | 0.18603 | mattergen | mattergen_base |
cd-251027-c20da466109e4aa2a30895dd2005a45b | Na1 Sb1 Te1 Se1 | Na2 Sb2 Te2 Se2 | Cm | 8 | 0.005313 | 2026-01-31 20:41:57 | 1,064 | 3.311568 | 3.851715 | 2.343941 | 0.540146 | 1.507774 | 0.967627 | 1.507774 | -14.202134 | 7.598907 | 8.376581 | 1.39451 | -14.165302 | 0.031264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0113303062066406, -0.0034125426292306, -1.3418882160334666], [-0.0219424348350671, 4.360461467620818, -0.0936598115767942], [-0.0139809064197616, -0.0626110023171869, 6.871333928340361]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.054475442766712,0.0,-1.3837814221893905],[-0.0050906706153628295,4.381894160581127,-0.057737009386164904],[0.0,0.0,7.12466665]],"pbc":[true,true,true],"a":4.28411276,"b":4.38227748,"c":7.12466665,"alpha":90.75490032,"beta":10... | 5.789999 | 8.376581 | [
-0.04592716012102208,
0.03753452390728869,
-0.004166380477972783,
0.04473986208378398,
0.10385644754922276,
0.028719634115672077,
-0.011593982932310204,
-0.04506457046858407,
0.062347708401162334,
-0.10643345878982616,
0.07564866410069586,
-0.11634251752646636,
0.06257484400578672,
0.03358... | [
-0.043014549369584376,
0.036465681293124955,
-0.006102437465174419,
0.03931204560983021,
0.1070420369614247,
0.0314163014866706,
-0.010105210172240538,
-0.04483226213886404,
0.06014753059698927,
-0.10636729088367569,
0.07380676363792697,
-0.12448985509452117,
0.06617624900697137,
0.0374394... | 1 | 1 | 2.075486 | 2.577367 | 1.741781 | 2.55954 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=04-step=0095.ckpt |
mtgn_636948_K1In1Se2 | K1 In1 Se2 | K2 In2 Se4 | Amm2 | 38 | 0.006143 | 2026-01-31 22:45:23 | 1,064 | 2.566038 | 2.567927 | 2.554235 | 0.001889 | 0.013693 | 0.011804 | 0.013693 | -14.016167 | 0.094621 | 0.235482 | 0.030244 | -14.342543 | 0.008955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.955877892772737, -0.0005499895709098, -1.096204466977437], [0.0013024855636909, 4.205758864584008, -0.0028068691065334], [0.0010911926688479, -0.006743306416878, 7.695334672827672]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.989507930329812, -0.0016159733278209713, -1.1060942722754723], [0.0010020945412395786, 4.272223895002881, 8.379611049203065e-05], [0.010674932483474873, -0.0014767875528952366, 7.799299470826495]], "pbc": [true, true,... | 0.120115 | 0.235482 | [
0.034264805876815095,
0.0492779190136909,
0.06788370049204186,
0.025230852765060787,
0.04685610084099225,
-0.044848441898468254,
-0.04127141350122737,
-0.07863615079918838,
0.05129736247061703,
-0.028447214529346457,
0.02586279455741622,
-0.1845596561977759,
0.024641624803173123,
-0.016403... | [
0.03389834243338914,
0.04933972522009346,
0.06780617864795084,
0.021812099691493753,
0.048655623765900526,
-0.04165659828162331,
-0.04460573432008431,
-0.08010828424593039,
0.04964396523797469,
-0.030583455683814702,
0.026713978313774502,
-0.188128211554416,
0.0270688762436872,
-0.01326877... | 1 | 1 | 0.165718 | 0.085185 | 0.169653 | 0.08324 | mattergen | mattergen_base |
cd-251124-7f133e5a205940baab3d7ec950fba80d | Rb2 Te2 I1 | Rb4 Te4 I2 | Amm2 | 38 | 0.004693 | 2026-01-31 23:38:49 | 1,064 | 2.230085 | 2.027208 | 1.902112 | 0.202876 | 0.125096 | 0.327972 | 0.327972 | -14.17871 | 0.019416 | 0.044421 | 0.005546 | -14.341914 | 0.01785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.313378154332447, -0.0010034891657564, 0.0038624986453787], [2.7153559708446284, 4.782569647743556, 0.0065182050355193], [-0.0076812529947849, 0.0027924262100175, 9.58052085539579]], "pbc": [true, true, true], "a": 5.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.219894544138892,0.0,0.008158595827170864],[2.6687075406796303,4.987142914512863,0.007322951860793554],[0.0,0.0,9.60815107]],"pbc":[true,true,true],"a":5.21990092,"b":5.65629278,"c":9.60815107,"alpha":89.92582167000002,"beta":... | 0.023128 | 0.044421 | [
0.07030184615832609,
-0.013891398218207552,
-0.02440083085435064,
-0.09837499639333047,
0.09974200914782441,
0.02146072246445989,
-0.007955893735078583,
-0.158595975515667,
0.015254886694089753,
-0.0884279293342429,
0.10308689664389944,
-0.15964080466983505,
0.08368778830525217,
-0.0004475... | [
0.07123599548985962,
-0.012324524574675866,
-0.02467251281063051,
-0.10060699590249426,
0.10236721817270347,
0.02569572897829201,
-0.011635044057408705,
-0.16046200766834667,
0.014649802483321395,
-0.09042559031416604,
0.10404361894152106,
-0.16223881476542262,
0.08584106619198036,
-0.0002... | 1 | 1 | 0.429684 | 0.176099 | 0.451075 | 0.186914 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_3071406_K2Rb1As2 | K2 Rb1 As2 | K4 Rb2 As4 | Cmmm | 65 | 0.00992 | 2026-01-31 21:02:48 | 1,064 | 1.984327 | 1.699109 | 2.784789 | 0.285218 | 1.08568 | 0.800462 | 1.08568 | -13.878336 | 2.29627 | 0.62215 | 1.303438 | -14.173125 | 0.035251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.170517558656318, -8.24260250626e-05, -0.9751157558435388], [-0.0010377051032972, 5.246034920236072, -0.0003547607179671], [-0.0398232048617891, 0.0008051999826675, 9.165116362307078]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.192154521348168, 0.0003525082977028478, -0.9843892950577502], [-0.0006508471885385314, 4.868427104621462, -0.0010505998278483562], [0.3479868213292992, 0.00040996187561970047, 10.90329177801006]], "pbc": [true, true, ... | 1.407286 | 2.29627 | [
-0.029975058671137967,
0.0683429198730118,
0.004074581110396003,
0.04043624761073024,
0.12755784712277998,
0.0009203433140856976,
0.03395287000794927,
-0.043453899584695,
0.02013887349659475,
0.022445210232981263,
0.13605348075137186,
-0.14829342701797144,
0.06583054061854872,
-0.025199073... | [
-0.03018311010962319,
0.07380695706163189,
0.009674895043010404,
0.03469187482722654,
0.13138817501740696,
0.0010707723533335046,
0.03258534241055222,
-0.052190670536815795,
0.01668022369567146,
0.02456974503964198,
0.1380954691150195,
-0.15130026448072137,
0.06792016066056766,
-0.01394107... | 1 | 1 | 0.471065 | 0.681749 | 0.440541 | 0.617654 | mattergen | mattergen_base |
cd-251023-015281b06d1646cbbbcdb1a7855dc330 | K1 Sb1 Te1 Se1 | K1 Sb1 Te1 Se1 | Pm | 6 | 0.005551 | 2026-01-31 21:11:54 | 1,064 | 6.905457 | 5.181321 | 2.830615 | 1.724136 | 2.350707 | 4.074843 | 4.074843 | -14.21946 | 2.192976 | 1.284286 | 0.080495 | -14.222755 | 0.01704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.411710203738194, 0.0051461312886474, 0.0030952880357652], [-0.0076115713832254, 4.627128157682101, 0.1212570643619754], [-0.0045408919261811, -0.1197297202696746, 7.084450149180184]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.44690575723291,0.0,0.0059441616287457515],[-0.013383428298579919,4.859733889703243,0.2061700585466791],[0.0,0.0,7.22429406]],"pbc":[true,true,true],"a":4.44690973,"b":4.86412363,"c":7.22429406,"alpha":87.57074141,"beta":89.92... | 1.185919 | 2.192976 | [
-0.026044731825550078,
0.02177189002489596,
-0.024914451488553164,
0.06110644082132231,
0.121823100791269,
0.008084258962481931,
-0.006143348767734501,
-0.04797181008100378,
0.06326515642342267,
-0.08455672965056417,
0.08002611203013538,
-0.11661736238840952,
0.029966973922320055,
0.026876... | [
-0.025497006700424436,
0.02301995742077704,
-0.024442014164764395,
0.053424923095668056,
0.12342608092466706,
0.010176775323116331,
-0.01390752626979512,
-0.051351191510996035,
0.06119154482401754,
-0.08828875072736858,
0.08285326092660815,
-0.12436397536765562,
0.03584373498764203,
0.0342... | 1 | 1 | 3.123142 | 0.59667 | 3.521843 | 0.712187 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6105589_ | Li1 Tl1 As2 | Li2 Tl2 As4 | Imm2 | 44 | 0.009322 | 2026-01-31 23:23:52 | 1,064 | 5.273943 | 3.611118 | 5.226081 | 1.662824 | 1.614963 | 0.047862 | 1.662824 | -14.171642 | 1.736339 | 1.757406 | 2.440557 | -14.388627 | 0.02151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4624588503931584, 0.0326869508830417, -1.0046402899008589], [-0.3692304978039684, 3.933453394624676, -1.3693153665268665], [0.0347813937091461, 0.0869257081734634, 6.770418786564863]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5522484849084717, 0.006511927323792401, -1.0164387163055717], [-0.4163297963400678, 4.086780386775741, -1.4078739856310871], [0.06331742187314482, 0.0879953487184431, 6.947164094269642]], "pbc": [true, true, true], "a... | 1.978101 | 2.440557 | [
-0.06854771556060883,
0.12830062902293915,
-0.022742612417097352,
-0.014097494448970963,
0.08420747383362912,
-0.008859059443655892,
-0.009365058082494293,
-0.037433152793779435,
0.06154592951793858,
-0.013369265189215279,
0.11549038970708995,
-0.11532774555898082,
0.11282029541265395,
0.0... | [
-0.06805280137291563,
0.13133099998760359,
-0.01694909122551176,
-0.02302063983120313,
0.08760022676647423,
-0.006634004808491044,
-0.011229619984557834,
-0.043512078856052946,
0.06033311087984371,
-0.010783184499883686,
0.11726365204991888,
-0.11998997217391158,
0.1184658936587045,
0.0364... | 1 | 1 | 0.625708 | 0.967827 | 0.674768 | 1.116551 | mattergen | mattergen_base |
mtgn_6197393_ | Rb1 Mg1 In1 Sn2 | Rb2 Mg2 In2 Sn4 | I-4m2 | 119 | 0.000009 | 2026-01-31 21:04:21 | 1,064 | 4.833266 | 4.937279 | 4.733648 | 0.104013 | 0.203631 | 0.099618 | 0.203631 | -13.552638 | 2.147989 | 2.132703 | 1.774858 | -14.210576 | 0.006229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.754564161794705, -0.0028174854981851, -1.8347290104827285], [-0.7115525957801525, 4.700366852292674, -1.8350961614611334], [-0.009150256068006, -0.0102323944020621, 7.062570000312288]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.857949951001341, 0.0003552602719841493, -1.8756084679544909], [-0.7233925554063975, 4.8013971385602545, -1.874854610523117], [-0.09202216600976641, -0.10486791867271049, 7.005986042795367]], "pbc": [true, true, true],... | 2.018516 | 2.147989 | [
-0.015332487672556341,
0.04728921917518055,
0.06336871535857783,
-0.06851620688665601,
0.059060373779098486,
-0.04327508511308245,
0.04399439696989945,
-0.11750739288435394,
0.05642902089469448,
-0.030256484783073433,
0.009377714604185022,
-0.17874427428783385,
0.02071795456360393,
-0.0039... | [
-0.013559941421867472,
0.04864833450454895,
0.0627112911094427,
-0.07244264408458118,
0.059015712806971744,
-0.04182087428855578,
0.0430340808026896,
-0.1181099842916401,
0.0566076472256517,
-0.03042444291170431,
0.01005754399874485,
-0.1808266424852157,
0.020941397589801368,
-0.0011598993... | 1 | 1 | 0.627241 | 0.82972 | 0.624741 | 0.805054 | mattergen | mattergen_base |
mtgn_6168086_ | Ca1 In1 Sn2 | Ca1 In1 Sn2 | P4/mmm | 123 | 0.000004 | 2026-01-31 20:54:51 | 1,064 | 4.463508 | 4.436368 | 3.332463 | 0.02714 | 1.103906 | 1.131045 | 1.131045 | -13.584981 | 3.960506 | 3.960942 | 2.64057 | -14.197982 | 0.000226 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7655349612138895, 0.0001533735458383, 0.0007877938128899], [-0.0002834801248383, 4.759492783625104, -0.0018505582833657], [0.0003878002537566, -0.0001645831472616, 4.630027796083442]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745223131519069, 6.883406398764588e-05, 0.00029227939601109837], [-0.0003661267215962409, 4.744209959814802, -0.0012872549057091403], [-0.00010270727757597793, 0.0004522205456769674, 4.838882228905519]], "pbc": [true,... | 3.520673 | 3.960942 | [
-0.07628355266030981,
0.05451008182428625,
0.08475470764586175,
-0.06365237098130438,
0.04099070316737246,
-0.03684773713080763,
0.050292178994766984,
-0.11662466420637875,
0.07975215192837586,
-0.02152859835529005,
-0.013695798792435506,
-0.2199314975276067,
0.0009420824268685322,
0.06500... | [
-0.07287945297866945,
0.05826367836719351,
0.08558708808718636,
-0.07723604612465437,
0.03730460871173763,
-0.03370584695658663,
0.04622258290284816,
-0.11804073461731408,
0.08008973068120659,
-0.02080738566894269,
-0.011077622827613515,
-0.22998386534189852,
0.002394091175117064,
0.075308... | 1 | 1 | 0.429144 | 3.404669 | 0.39633 | 3.452487 | mattergen | mattergen_base |
mtgn_6077387_ | Sr1 Cd2 Sb2 | Sr1 Cd2 Sb2 | P-3m1 | 164 | 0.000043 | 2026-01-31 21:40:29 | 1,064 | 4.064723 | 4.063758 | 4.09932 | 0.000966 | 0.035562 | 0.034596 | 0.035562 | -13.952531 | 0.802232 | 0.802262 | 0.161624 | -14.279497 | 0.00437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.752318930140858, -0.0004819319469736, -0.000551129548753], [-2.375530298816497, 4.115611608627832, -0.0006408916114467], [0.0005893693573495, 0.0027354799449957, 7.790995880185454]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.792008645616917, 0.00015551956496375082, -0.0005056310285570263], [-2.394814631229029, 4.150331474709285, -0.0018717072478140822], [0.0006871365458473619, 0.0004879196224231397, 7.911952378303908]], "pbc": [true, true... | 0.588706 | 0.802262 | [
0.000930431982991578,
0.022838656301694245,
0.022276438293635986,
0.006483753535656811,
0.11667268507777395,
-0.10724259305107238,
-0.010827528771575386,
-0.10883254174129145,
0.04280132635878606,
-0.0880896739982565,
0.03086742438295474,
-0.17463254490787697,
0.043973016241224364,
-0.0253... | [
0.002015183592552092,
0.02333588711476124,
0.022645268697695183,
0.0009869003875869586,
0.11759128023786632,
-0.10458662406684427,
-0.015230602021166422,
-0.11306547751282763,
0.04351153297411378,
-0.08834525561284665,
0.032109111332810615,
-0.18014378739226955,
0.044328877464722326,
-0.02... | 1 | 1 | 1.120041 | 1.392449 | 1.003027 | 1.37963 | mattergen | mattergen_base |
mtgn_6167371_ | Rb1 Zn1 Ag1 Sb2 | Rb2 Zn2 Ag2 Sb4 | I-4m2 | 119 | 0.005042 | 2026-01-31 22:21:27 | 1,064 | 3.948851 | 4.056384 | 5.302262 | 0.107533 | 1.245879 | 1.353411 | 1.353411 | -13.941247 | 1.276371 | 1.271514 | 2.104705 | -14.307704 | 0.002982 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.550394905184628, -0.0006891685108622, -1.781971221991725], [-0.6917899326285197, 4.498015237813923, -1.7833133366678797], [0.0102492235704543, 0.0102696675433375, 6.724601899233609]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.590866282386682, -0.002183291224976679, -1.7979367128597494], [-0.6992556093368945, 4.537237954549706, -1.7988937477019757], [0.008115994071111608, 0.008340464291942731, 6.779115053173948]], "pbc": [true, true, true],... | 1.550864 | 2.104705 | [
0.009099695347745348,
0.031977313060651026,
0.008571750881712692,
0.02026315359255243,
0.1312430392957776,
-0.04291809272973287,
-0.022923463287415527,
-0.11683261852865523,
0.04732148926020284,
-0.09255936484255027,
0.03196413369290939,
-0.16772256820669634,
0.03012321637826143,
-0.005711... | [
0.0101336259404209,
0.031065447687310045,
0.00897769659362575,
0.017220205270772247,
0.13357875923303936,
-0.03882512822290719,
-0.02387707656582914,
-0.11823054768153696,
0.046607077538778525,
-0.09259808536438516,
0.03172272847196656,
-0.17038264602179337,
0.0323710869946099,
-0.00499635... | 1 | 1 | 0.576934 | 0.431638 | 0.559377 | 0.422551 | mattergen | mattergen_base |
mtgn_6173753_ | Cd1 Sn1 I4 | Cd1 Sn1 I4 | P2/m | 10 | 0.003127 | 2026-01-31 22:23:36 | 1,064 | 2.762772 | 2.6825 | 2.780743 | 0.080272 | 0.098243 | 0.01797 | 0.098243 | -13.898155 | 0.020251 | 0.017502 | 0.020732 | -14.299675 | 0.035056 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364390823494615, -0.0009653394787547, -5.5671681616e-05], [0.0019564235052013, 7.02010413643684, -0.0718340471985248], [-0.0002148866016901, 0.0182583065582446, 7.6301999842706]], "pbc": [true, true, true], "a": 4.364... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3987068357515104, -0.0006593331370931762, 0.00014117182920443382], [0.0025643918973299383, 7.643061148815666, -0.10348315792255597], [0.00012340195254679823, -0.015337806835864326, 7.668001494989237]], "pbc": [true, t... | 0.019495 | 0.020732 | [
0.152069796330122,
0.1376286316843012,
0.023746272203602384,
-0.16988885163506037,
0.03804631146388301,
-0.13270964416063166,
-0.19019108850553504,
-0.17780992415140506,
0.0855164123134375,
-0.08722724399119801,
-0.03341285849040256,
-0.2020205912105697,
0.19952002489075268,
0.054350143442... | [
0.14858789259089153,
0.1370859946826748,
0.02283149748766798,
-0.17055278990288178,
0.03610835141641192,
-0.13137595363264654,
-0.19831173775465838,
-0.18337667494214238,
0.08837090304079272,
-0.08984706047477808,
-0.03462830026601561,
-0.20823587836831367,
0.20218696820773915,
0.059936010... | 1 | 1 | 0.076766 | 0.063375 | 0.05642 | 0.078275 | mattergen | mattergen_base |
mtgn_3240232_K2Zn1Hg2Se4 | K2 Zn1 Hg2 Se4 | K2 Zn1 Hg2 Se4 | P1 | 1 | 0.000786 | 2026-02-01 07:38:20 | 1,064 | 3.028202 | 2.924331 | 2.866951 | 0.10387 | 0.057381 | 0.161251 | 0.161251 | -23.551853 | 0.171769 | 0.151043 | 0.054832 | -24.161037 | 0.048816 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0889823544752995, -0.2024884743637577, -0.9092546939311615], [-0.9319403765334896, 7.140854732104549, -2.3061332742345346], [0.1046736944789544, -0.0449276556282474, 8.84783373319639]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.181282297112331, -0.10634282966066974, -0.8621757403601709], [-0.8138484426992146, 6.9958511598114566, -2.3027055409554222], [0.28469123105551886, 0.08781924628935535, 9.174604636932301]], "pbc": [true, true, true], "... | 0.125881 | 0.171769 | [
0.08960599897600516,
0.06713620727448527,
0.04660211517108226,
-0.03204200933537033,
0.052169985147310326,
-0.07369743818478197,
-0.047904686020641525,
-0.1044869935535205,
0.035976026940557126,
-0.00745715532239276,
-0.03174051141869724,
-0.1828372581879381,
0.013465306080493547,
0.031883... | [
0.08873591641181448,
0.0685888093515495,
0.04550552253769748,
-0.03611052185180165,
0.0554532042358739,
-0.07067743545315137,
-0.05395495444884876,
-0.10850000590370276,
0.034048641183272874,
-0.010015511096054959,
-0.032133061055029256,
-0.18717271846656086,
0.016167303414631785,
0.035407... | 1 | 1 | 0.444091 | 0.136981 | 0.507327 | 0.143818 | mattergen | mattergen_base |
mtgn_3686449_K2Rb1Hg2Se4 | K2 Rb1 Hg2 Se4 | K4 Rb2 Hg4 Se8 | C2/m | 12 | 0.004275 | 2026-02-01 06:36:08 | 1,064 | 3.183365 | 3.553951 | 2.712883 | 0.370585 | 0.841067 | 0.470482 | 0.841067 | -23.456046 | 0.657355 | 0.988112 | 0.473113 | -24.160183 | 0.020287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408543619700315, -0.0088393309094031, -1.127762568550319], [-0.7173800643334406, 7.073295601291271, -2.8458743663380135], [0.0033117908842316, 0.0181601676067539, 9.184030139012862]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.354486185834527, -0.010162779304812965, -1.1142570757286803], [-0.7329043553905159, 7.287666470255757, -2.8997778523045086], [0.056836448296376046, -0.006119560669309086, 9.283678558344072]], "pbc": [true, true, true]... | 0.706193 | 0.988112 | [
0.09411894468638402,
0.04447347756187107,
0.05463924650175816,
-0.021228983893587253,
0.05534398907928054,
-0.06503835308273638,
-0.04594755829670589,
-0.09371341034671922,
0.01812321927469629,
-0.02065877410177206,
-0.02342083140026911,
-0.18901556755463747,
0.004728644688127596,
0.018408... | [
0.09586173192383847,
0.044024829457093656,
0.05579684250865718,
-0.02402333099269305,
0.05681116323185017,
-0.06172649256280988,
-0.04747747976054096,
-0.09433078663388682,
0.015947958792126616,
-0.021542229179709337,
-0.023687435280345295,
-0.19299443784820716,
0.006800333321883268,
0.020... | 1 | 1 | 0.973681 | 0.153379 | 0.991902 | 0.15509 | mattergen | mattergen_base |
mtgn_3629906_Ca2Sb4 | Ca2 Sb4 | Ca4 Sb8 | Cmcm | 63 | 0.000005 | 2026-02-01 06:37:47 | 1,064 | 2.360527 | 3.585103 | 5.648311 | 1.224576 | 2.063208 | 3.287784 | 3.287784 | -24.087501 | 3.29507 | 3.755178 | 4.122489 | -24.158978 | 0.038858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.490009472428463, 0.0001545421124844, -1.2227771266448266], [0.00030653819515, 4.251505556174117, 0.0009446449571885], [-0.0006309204319041, -0.0035793662649685, 8.741824809217364]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527995294370104, -6.892178798697252e-05, -1.384109458435074], [0.0005146294753511019, 4.336219712927877, 0.0014322702555725334], [-0.25105906611833295, -0.002829556517238281, 9.04386544612936]], "pbc": [true, true, tr... | 3.724246 | 4.122489 | [
-0.031182364309465155,
-0.008461038304667328,
-0.008715641560346663,
0.07410437906372264,
0.13539345947033254,
0.002651086778169378,
0.018600643595567647,
-0.05899363403336019,
0.0370499453518757,
-0.1602475861647502,
0.0427922726917401,
-0.18548804873493382,
0.05573912606037631,
0.0617386... | [
-0.025232684275524577,
0.0024378200497995697,
-0.0017001477029975366,
0.05985010017198322,
0.1357152331653402,
0.0013950407305751283,
0.009075157466930722,
-0.06825385332834316,
0.03798936701453515,
-0.16662315420068782,
0.04484091165841278,
-0.20045423380650837,
0.06465221668459929,
0.074... | 1 | 1 | 0.510567 | 2.469581 | 0.592797 | 2.900962 | mattergen | mattergen_base |
mtgn_3313254_Cd2Ga1Sn5 | Cd2 Ga1 Sn5 | Cd8 Ga4 Sn20 | F222 | 22 | 0.008026 | 2026-02-01 11:39:16 | 1,064 | 4.151614 | 4.878666 | 5.15325 | 0.727052 | 0.274584 | 1.001636 | 1.001636 | -23.114344 | 6.512841 | 6.713731 | 7.440315 | -24.205578 | 0.005952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.678081745310851, 0.0362237046824817, 2.78749777479007], [2.8107244185640408, 5.423259719265824, 1.3786124890725553], [0.1291265531082386, 0.0172291179623409, 6.703650005972811]], "pbc": [true, true, true], "a": 6.3255... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.652279569848256, 0.009536827419645792, 2.8355714076978478], [2.775861031831088, 5.674312427839483, 1.3931842327226829], [0.1696022040468737, 0.005773000615704637, 6.736048396706871]], "pbc": [true, true, true], "a": 6... | 6.888962 | 7.440315 | [
-0.01839287183842967,
0.13637549804245713,
0.04214047492899198,
-0.07913490964737897,
0.08418084632770248,
-0.08349266929045301,
0.023972030592139214,
-0.08038462521776249,
0.10441543465064249,
-0.013683752537208046,
-0.041160212705344944,
-0.20774139515421242,
0.01859585666234451,
0.04413... | [
-0.01178602237027349,
0.14346357840855356,
0.04302102306954918,
-0.09613442197518832,
0.07962103314631479,
-0.08070569091927222,
0.02187558155083455,
-0.08358882804347606,
0.10577377149919533,
-0.012099326369393096,
-0.03987013557133279,
-0.22256432782047486,
0.018347281790062946,
0.053711... | 1 | 1 | 0.402421 | 4.894561 | 0.367269 | 5.040678 | mattergen | mattergen_base |
mtgn_4107036_KAgHgI4 | K1 Ag1 Hg1 I4 | K2 Ag2 Hg2 I8 | I-4 | 82 | 0.004697 | 2026-02-01 03:06:49 | 1,064 | 2.514023 | 2.445758 | 2.415283 | 0.068265 | 0.030475 | 0.09874 | 0.09874 | -14.265896 | 0.034825 | 0.036533 | 0.037325 | -14.566564 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.473037745901017, 0.3906042811299308, -3.020850693487041], [-3.964673793174073, 5.860713908228734, -1.082213898699481], [0.2548501261406316, -0.3847321212264931, 7.137162579715949]], "pbc": [true, true, true], "a": 7.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.800435223000348, 0.009363566533096362, -3.465877895561558], [-4.268218649943944, 6.292824009566961, -0.6689947570394763], [0.00032040919555020213, -0.006213898424110013, 7.615346860527016]], "pbc": [true, true, true],... | 0.036227 | 0.037325 | [
0.16937161186664618,
0.07974398725500086,
0.037990482065427336,
-0.15431467030116147,
0.03164147680011752,
-0.10971892298100132,
-0.15108535434620324,
-0.19081037309925675,
0.059060721289397496,
-0.0723275544596534,
-0.015531702089862435,
-0.2038006855518278,
0.1436375154967773,
0.05313304... | [
0.16621964019185967,
0.0773343729946744,
0.036723049027340506,
-0.1604543359271071,
0.032071816676688666,
-0.1033914961178725,
-0.16241018183182243,
-0.19470404820014156,
0.058009225494191796,
-0.07481197984337144,
-0.01739611834845049,
-0.21784576879666387,
0.1438703828309423,
0.058796928... | 1 | 1 | 0.101513 | 0.099749 | 0.093868 | 0.092983 | mattergen | mattergen_base |
mtgn_6241128_ | Tl1 Pb1 Se2 | Tl3 Pb3 Se6 | R-3m | 166 | 0.007926 | 2026-02-01 03:27:36 | 1,064 | 5.076936 | 5.093381 | 4.472429 | 0.016444 | 0.620951 | 0.604507 | 0.620951 | -14.373841 | 1.802022 | 1.680573 | 1.183775 | -14.599295 | 0.004059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.161335119657341, 0.0150954093000771, 1.2909032056693281], [1.9020905288816865, 3.6987022879420883, 1.2915793764829981], [0.0658525700903203, 0.0424195482580038, 7.489334921303834]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.151904330089996, 0.001154714076539727, 1.2539985985227355], [1.8857779700711803, 3.7011464894605486, 1.2534005513090756], [-0.0253148711375637, -0.015901783844391854, 7.568643876183767]], "pbc": [true, true, true], "a... | 1.555457 | 1.802022 | [
-0.002334175224568258,
0.059649069341058736,
0.018272536373454096,
-0.06297321197507133,
0.01930328139540089,
-0.12668211361218798,
-0.15424853317102663,
-0.10925141620860919,
0.03547828715831284,
-0.10984549462994657,
0.010965009141656164,
-0.17009782986955485,
0.038271545345571714,
0.035... | [
-0.001180532911452278,
0.06084691427788978,
0.019107325738641347,
-0.06538143133454535,
0.020876676455715882,
-0.1259592323136727,
-0.15520634999717592,
-0.11233499179160858,
0.033970672211345275,
-0.1109867340920111,
0.010637314341870395,
-0.17357290220906302,
0.041337423105664496,
0.0371... | 1 | 6 | 0.244834 | 0.096785 | 0.246921 | 0.093749 | mattergen | mattergen_base |
mtgn_4153061_SrO | Sr2 O2 | Sr4 O4 | Fm-3m | 225 | 0.000001 | 2026-02-01 09:42:18 | 1,064 | 2.003201 | 2.003251 | 2.005221 | 0.00005 | 0.001971 | 0.002021 | 0.002021 | -24.098232 | 0.003594 | 0.003594 | 0.003616 | -24.193468 | 0.00004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.651081074241597, 4.02737410938e-05, 0.0025849439958699], [0.0001009776287307, 3.651408442480799, 0.0014390110209124], [-0.0027501785222349, -0.0015279629904154, 5.163831076835045]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.684009763414326, -1.3892650534828646e-05, 0.003531465474049219], [4.7359925708117256e-05, 3.684411387306814, 0.0019637409238891326], [-0.0014697665670223542, -0.000818258053278243, 5.210921402846751]], "pbc": [true, t... | 0.003601 | 0.003616 | [
-0.09174849303578654,
-0.1356134914388742,
0.0819937615254509,
-0.12939614703476351,
-0.01382678018225432,
-0.10100088566131851,
-0.11298591473765418,
0.02871803772638601,
-0.07706322217624428,
-0.037555889516872304,
-0.006115122141627863,
-0.11735495116239031,
0.17381456674239884,
0.02406... | [
-0.09925666842820663,
-0.13175605567611032,
0.08054336674458056,
-0.12768370552694022,
-0.008097709446316888,
-0.09774367151687172,
-0.11297601871143546,
0.024770357011964297,
-0.08026633942783921,
-0.03664276067627779,
-0.003644550203143599,
-0.11005916778066206,
0.17588362897554916,
0.02... | 0 | 0 | -0.009463 | -0.154973 | -0.012554 | -0.160338 | mattergen | mattergen_base |
mtgn_749615_K1Tl2Sb2 | K1 Tl2 Sb2 | K2 Tl4 Sb4 | I4/mmm | 139 | 0.002442 | 2026-02-01 08:29:19 | 1,064 | 3.717017 | 3.77599 | 3.797685 | 0.058973 | 0.021695 | 0.080668 | 0.080668 | -14.57116 | 0.898341 | 0.925095 | 1.264046 | -14.887781 | 0.009024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.794734694235586, -0.0027481687372111, -1.8052875597234033], [-0.6641310449196446, 4.7642159400920265, -1.8181758244293735], [0.1121274204745866, 0.1202735956215457, 7.754408178513281]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.022435099407561, -0.0003954872151553068, -1.8628109800043373], [-0.6908994468447003, 4.975155408939637, -1.8697581485051546], [-0.024489630055430978, -0.027614084286798474, 7.623967888720177]], "pbc": [true, true, tru... | 1.029161 | 1.264046 | [
-0.04551817828355245,
-0.01217408827699048,
0.003604283404523456,
0.018148826182952438,
0.13490004540149556,
-0.151563620363974,
0.008675001065225304,
-0.05752128144583797,
0.029253019573718377,
-0.11268546763123215,
0.03506757443759935,
-0.17619246383566803,
0.02953350497063863,
-0.023982... | [
-0.0454167225452837,
-0.012374065448728747,
0.0038406742859850907,
0.013167456055310967,
0.13661567545447856,
-0.149479310227924,
0.007239482286090386,
-0.05894649687541721,
0.02754752510594029,
-0.11283772071047823,
0.036941245019510745,
-0.17937841096742413,
0.030591263683980074,
-0.0185... | 1 | 1 | 2.073159 | 1.482953 | 1.982103 | 1.443298 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_569886_Li1Al1Te2 | Li1 Al1 Te2 | Li1 Al1 Te2 | P-4m2 | 115 | -0.000551 | 2026-02-01 06:20:23 | 1,064 | 2.799976 | 2.800083 | 2.717662 | 0.000106 | 0.082421 | 0.082315 | 0.082421 | -14.686507 | 0.02584 | 0.025767 | 0.016871 | -14.758533 | 0.014994 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254847523172016, 0.0031046399463517, 0.0007069825766517], [-0.0040051521051586, 4.256174341217155, 0.0010216209841457], [0.0007472650334357, -0.0008320882022872, 6.4371223898472305]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316323691926379, 0.0030376159216675093, 0.0013533425196325666], [-0.004173329424976084, 4.315904578151597, 0.00044416403406975796], [0.0017176942096858527, -0.0017703353744150147, 6.6041469371474655]], "pbc": [true, t... | 0.022826 | 0.02584 | [
-0.08048290713858669,
-0.03046380244918931,
-0.052895940571312805,
-0.014107692640786491,
0.0727139552893046,
0.10243106330821711,
0.04750329480393757,
-0.11128090410516195,
0.10641414270358573,
-0.06501538957511414,
0.10664916870237852,
-0.07881850283031121,
0.0706505451370516,
0.07103738... | [
-0.07667879894486417,
-0.03447467535394852,
-0.05641528423943569,
-0.018798631108601263,
0.07355331678437182,
0.10842205404490635,
0.04051722060159678,
-0.11533885673088956,
0.10800038020945112,
-0.06616525516970712,
0.10769556834136415,
-0.08086713049013516,
0.07329007223076262,
0.0727507... | 1 | 1 | 0.100213 | -0.035418 | 0.099711 | -0.029154 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-a431025c2a234670b7adff68c6374095 | Hg2 Te1 Se3 | Hg2 Te1 Se3 | P1 | 1 | 0.008249 | 2026-02-01 05:25:15 | 1,064 | 5.232333 | 3.660844 | 4.839499 | 1.571489 | 1.178656 | 0.392834 | 1.571489 | -14.404631 | 0.688555 | 0.862889 | 1.063839 | -14.685021 | 0.028515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.085238196005023, -0.0892127394396174, -0.2719401824688366], [-1.7523419272976961, 3.9431626501688273, 0.2424539153043088], [-0.0351937453844497, 0.200047993356782, 10.437010114284917]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.200424601476004,0.0,-0.2573788187008784],[-1.7174795781108152,4.059022576733689,0.15988862882344781],[0.0,0.0,10.45082169]],"pbc":[true,true,true],"a":4.20830259,"b":4.41032479,"c":10.45082169,"alpha":87.92238623,"beta":93.50... | 0.871761 | 1.063839 | [
0.0996675207817348,
0.08209860952353708,
-0.01654564830529542,
-0.02271944230258183,
0.03151617116805739,
-0.03254377862323817,
-0.035812146704672226,
-0.13043366101555806,
0.08423259536829593,
-0.03439962560663937,
-0.04115399587228743,
-0.1404815849347874,
0.010671297210457753,
0.0441040... | [
0.10083494588246338,
0.09078761027017253,
-0.009999133046657857,
-0.03090419897340534,
0.03681869892666315,
-0.020266692263666047,
-0.043626227799258566,
-0.14415301786980766,
0.08579489345432928,
-0.04035175802433264,
-0.041776265949009746,
-0.14882228514191473,
0.017420654150874845,
0.04... | 1 | 1 | 0.9231 | 0.685149 | 1.530028 | 0.847568 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4195193_SrCdInSn2 | Sr1 Cd1 In1 Sn2 | Sr2 Cd2 In2 Sn4 | C2 | 5 | 0.007677 | 2026-02-01 06:43:43 | 1,064 | 4.323933 | 4.413739 | 3.612868 | 0.089806 | 0.800871 | 0.711065 | 0.800871 | -13.913425 | 2.806403 | 2.80421 | 4.05358 | -14.771732 | 0.008825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.481864124646807, -0.007103745015092, -1.4686949626054207], [-0.4653084127337276, 4.457039141639051, -1.4690257030011764], [-0.1151854375938557, -0.1233123858093101, 7.540958305139518]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6041827789273055, -0.0014815950259498068, -1.4772268657026542], [-0.4719952863900809, 4.577406836996286, -1.4768582155731231], [-0.1682082143005397, -0.1807504127769743, 7.424802358725381]], "pbc": [true, true, true],... | 3.221398 | 4.05358 | [
-0.027805212658796076,
0.07712531760556182,
0.07139937246602654,
-0.0901346888842169,
0.05870882931434958,
-0.08312282275237651,
0.03993246224709557,
-0.13795908350439387,
0.0808172468544329,
-0.019483972575625026,
0.004428906044143111,
-0.2049974270036325,
0.020266754888099543,
0.00752730... | [
-0.027146070011983436,
0.07826478525290531,
0.0701868827188849,
-0.09647827838252498,
0.057496417166136,
-0.08158988526176303,
0.03711017112168964,
-0.13922366100774197,
0.08256639102540356,
-0.019155866490799554,
0.006869568892090219,
-0.2095537445173325,
0.019698585301441744,
0.012021663... | 1 | 1 | 0.759633 | 2.130605 | 0.758244 | 2.169266 | mattergen | mattergen_base |
cd-251023-0ed6a44dd2fd4ed79597839c3bef3b8c | K2 Te3 | K4 Te6 | Immm | 71 | 0.000543 | 2026-02-01 10:35:23 | 1,064 | 5.713085 | 4.451957 | 4.032695 | 1.261128 | 0.419262 | 1.68039 | 1.68039 | -15.109503 | 0.429698 | 0.343838 | 0.280941 | -15.017056 | 0.014136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.118675683485297, 0.0004025354883162, 1.4381693307868684], [1.5717250669808691, 6.4214626866454285, 2.113698969608293], [-0.1148291282796754, -0.1311548924885124, 6.951312202253304]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.329881403477704,0.0,1.514222866232455],[1.6367987418602132,6.393126438776476,2.2682568288138865],[0.0,0.0,6.97339751]],"pbc":[true,true,true],"a":4.587019059999999,"b":6.978263740000001,"c":6.97339751,"alpha":71.03163711,"bet... | 0.351492 | 0.429698 | [
-0.04080431585386958,
-0.01480353127692872,
-0.02007499661728021,
-0.013056841952393834,
0.12216474667090367,
0.07660491139659424,
0.08056910025755416,
-0.14625485327670026,
0.04311829234397184,
-0.044757243236047746,
0.15489166355367295,
-0.10884052011050535,
0.04860570897192252,
0.049004... | [
-0.040124727520681004,
-0.014796155115275367,
-0.02037949482726515,
-0.018341944269315357,
0.1248914995986408,
0.07797704704221778,
0.07552150058004028,
-0.1474775857366128,
0.04016123965813579,
-0.046496004908574994,
0.15438145112086404,
-0.11388579130838354,
0.051511767434967146,
0.05164... | 1 | 1 | 1.378747 | 0.618487 | 1.784113 | 0.637554 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-02437ab551a544c0a6c68b0616375c56 | Na1 Tl1 Te3 | Na1 Tl1 Te3 | Pm | 6 | 0.006402 | 2026-02-01 04:55:26 | 1,064 | 3.004203 | 7.212034 | 8.475303 | 4.207831 | 1.263269 | 5.4711 | 5.4711 | -14.741049 | 0.490546 | 1.545133 | 4.516753 | -14.674707 | 0.130196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.80672147625684, -0.0010201274107712, -0.0052036072443934], [0.0018255863587757, 4.32855742467828, -0.2676886647976492], [-0.0073249153434163, 0.2902713177260451, 7.984806415954886]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.564346929245926,0.0,-0.0008585914176534284],[0.001218395361214064,5.3119910028306085,-0.36506869517261986],[0.0,0.0,7.39348852]],"pbc":[true,true,true],"a":4.56434701,"b":5.32452111,"c":7.39348852,"alpha":93.9314932,"beta":90... | 2.184144 | 4.516753 | [
-0.07425887976698287,
-0.007871271907047048,
-0.024513732545489986,
-0.03922241174752629,
0.08288357424613897,
0.0521401267952196,
0.07292802591328622,
-0.111561300829599,
0.06137816255872634,
-0.08821088595462953,
0.12699082414417015,
-0.10061606083456232,
0.049871830618809954,
0.03271351... | [
-0.0698188146941036,
-0.0035132966208184734,
-0.022370156415132948,
-0.05422666082483486,
0.08259556294065563,
0.05160495606316027,
0.05576913618689407,
-0.12773949221119466,
0.059409023565659046,
-0.09001293946719055,
0.13290359724913334,
-0.1072842622521474,
0.06840635125965325,
0.045871... | 1 | 1 | 3.080314 | 1.491634 | 5.039362 | 1.830971 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251126-ce925a04c2e742a285d4c15579eb5dc4 | K1 Sb1 Se2 | K3 Sb3 Se6 | R-3m | 166 | 0.00574 | 2026-02-01 09:23:34 | 1,064 | 3.973268 | 4.049494 | 3.61176 | 0.076225 | 0.437734 | 0.361509 | 0.437734 | -14.955996 | 0.102774 | 0.105347 | 0.087797 | -14.945019 | 0.039314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6951891674926993, 0.0433186794020393, 1.9995131286184438], [-1.3394857241060094, 3.435534000644776, -2.0139980972465477], [-0.1439984076542689, 0.1386989981715967, 9.098024221582246]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.760024147949339,0.0,2.0610705013183814],[-1.3957688304119942,3.584639348655187,-2.09318027573013],[0.0,0.0,9.10808479]],"pbc":[true,true,true],"a":4.28786581,"b":4.3794079,"c":9.10808479,"alpha":118.55222825000001,"beta":61.2... | 0.098639 | 0.105347 | [
0.010841460838140764,
0.05892571739352495,
0.003550452039142074,
0.059619240183340715,
0.1194558478279055,
-0.04148278555620377,
-0.0899906933186494,
-0.04896868749954322,
0.03988339189990032,
-0.07058735055898832,
0.022138076748648663,
-0.17434464450462026,
0.060038814806875014,
0.0365945... | [
0.017893132388359188,
0.06697672830849925,
0.007228966731515921,
0.0514690158575096,
0.12625364578551007,
-0.04361868713545847,
-0.09766522493487804,
-0.05895475852253646,
0.0347155772107332,
-0.07604169909997979,
0.018850583031717764,
-0.18595151266498242,
0.07404273115741361,
0.044760346... | 1 | 1 | 0.631512 | 0.430687 | 0.495343 | 0.453626 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-4d5cdbe6023a43ce9f060b499e6bbb0b | Rb2 Te3 | Rb4 Te6 | Immm | 71 | -0.000073 | 2026-02-01 07:56:10 | 1,064 | 5.419678 | 3.835458 | 3.591155 | 1.58422 | 0.244303 | 1.828523 | 1.828523 | -14.921237 | 0.423688 | 0.181217 | 0.180541 | -14.843641 | 0.02118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.176212687579204, -0.0008188311946607, 1.413820727037143], [1.5712179946556002, 6.6738632233682935, 2.236502797684054], [-0.1105165422737537, -0.0699702539201832, 7.215204427029333]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.38479896661372,0.0,1.4830585367936144],[1.6566762850655765,6.638522350358901,2.3296285010281377],[0.0,0.0,7.22543964]],"pbc":[true,true,true],"a":4.6288146,"b":7.22784368,"c":7.22543964,"alpha":71.1971325,"beta":71.3130616,"g... | 0.261815 | 0.423688 | [
0.003100911656743485,
-0.01703729488707307,
-0.031100138518398695,
-0.05487902133968514,
0.11041184963408776,
0.06374145101174307,
0.056330623415447346,
-0.17207508800594895,
0.023434254542141486,
-0.0899569905043867,
0.14794149154034547,
-0.10599525136258554,
0.047860545988982185,
0.02115... | [
0.004639326220440046,
-0.01667201947301623,
-0.030108220475941982,
-0.05945432976800034,
0.11240765632972305,
0.06568908467515623,
0.052917284014508924,
-0.1738261867645013,
0.02029998778806043,
-0.09099479992884617,
0.14770488397774445,
-0.10914218778217266,
0.0499266242840848,
0.02375609... | 1 | 1 | 1.340538 | 0.401412 | 1.605269 | 0.397453 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4d0a084e9aa749538497a0079b48edfb | Cs1 Rb3 As2 | Cs1 Rb3 As2 | Pm | 6 | 0.005893 | 2026-02-01 07:19:55 | 1,064 | 0.89547 | 2.132014 | 2.026948 | 1.236544 | 0.105066 | 1.131478 | 1.236544 | -14.422148 | 1.130914 | 0.989487 | 1.124375 | -14.780397 | 0.040835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.886326519111767, 0.0012120698619754, 0.0017523339266446], [-0.056812502375987, 8.804896083691409, 0.0816441048132838], [-0.0056799683355461, 0.006647308350735, 7.489302420435554]], "pbc": [true, true, true], "a": 4.88... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8881619218477255,0.0,0.005609073824737356],[-0.059015483554257966,9.150035742603274,0.07380176166014053],[0.0,0.0,7.52746506]],"pbc":[true,true,true],"a":4.88816514,"b":9.15052368,"c":7.52746506,"alpha":89.53788707,"beta":89.... | 1.081592 | 1.130914 | [
0.011487692535517116,
0.01081226729273376,
0.0009034487762813714,
-0.029152368078281143,
0.10018883440078076,
-0.03538019504649446,
-0.02837661631572172,
-0.054921104702899674,
-0.04896744451539003,
-0.03197161926442234,
0.11487758343501309,
-0.13724737854262703,
0.041484543367356935,
-0.0... | [
0.017768521130577433,
0.011656131407188288,
-0.0021689411488254686,
-0.030261250104262463,
0.10239146981915918,
-0.030964231159646274,
-0.026409341803754195,
-0.05627079302727272,
-0.04754844059145696,
-0.035289371101704776,
0.11479979326890473,
-0.1383017698225435,
0.042771682416405554,
-... | 1 | 1 | 0.654908 | 0.7053 | 0.667062 | 0.721376 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251116-1b05a462fd4a4d749e0541dd27633f65 | null | null | null | null | 0.001813 | 2026-02-01 11:37:49 | null | null | null | null | null | null | null | null | null | null | null | null | -15.094424 | null | {} | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.453199612042923,0.0,-0.0007779799896083663],[-0.0034527087546490426,7.851066709521904,-0.9475816033245121],[0.0,0.0,6.08717464]],"pbc":[true,true,true],"a":4.45319968,"b":7.908044720000001,"c":6.08717464,"alpha":96.8820040000... | null | null | [
-0.040973183647130554,
0.015276995734170731,
-0.07601205552177866,
-0.015942731421803198,
0.09714783787592035,
0.13383728484839605,
0.08807985511204006,
-0.1735492719321129,
0.08776932814554492,
-0.11113915058457688,
0.18660366627905772,
-0.05895273294073805,
0.05816513579861108,
0.0565987... | null | 1 | null | 0.635863 | 1.241807 | null | null | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3618777_Tl2Hg1I4 | Tl2 Hg1 I4 | Tl2 Hg1 I4 | Pm | 6 | 0.006294 | 2026-02-01 02:10:59 | 1,064 | 2.680586 | 2.658412 | 2.779644 | 0.022174 | 0.121232 | 0.099058 | 0.121232 | -13.899953 | 0.051388 | 0.053434 | 0.078247 | -14.452648 | 0.018854 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.034079849154875, 0.0012604051741287, 0.0009447286117282], [0.0024772667347384, 7.729450171602222, 2.5290797330840498], [-0.0019729719269509, 0.0558684776345751, 8.03220952355169]], "pbc": [true, true, true], "a": 5.03... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.976442507944597, -0.0001806053578512117, 0.001112730379691933], [0.00020990524137396832, 7.894061024457141, 2.4927481382661782], [-0.0017701899896858443, -0.05319849670092635, 8.262760765355832]], "pbc": [true, true, ... | 0.061023 | 0.078247 | [
0.15059116019899757,
0.06389279619723665,
0.01516207301339617,
-0.20035163699235067,
0.00516475772487674,
-0.17957792521097055,
-0.1512208277766163,
-0.15777942565673825,
0.05355330205597385,
-0.08475076140098366,
-0.03631560418299707,
-0.2137867593746586,
0.13824618656651685,
0.0329441223... | [
0.14855706313495945,
0.06618264409681855,
0.016501886778194114,
-0.201904676274534,
0.005761107134610731,
-0.176813692673083,
-0.1566344060773313,
-0.16230830143038139,
0.05499787716072489,
-0.08682074573950979,
-0.036599217096483304,
-0.21773048903315348,
0.13894182876065456,
0.0337245367... | 1 | 1 | 0.051135 | 0.046363 | 0.049888 | 0.056866 | mattergen | mattergen_base |
mtgn_6223357_ | Ca2 Sb1 I1 | Ca6 Sb3 I3 | R-3m | 166 | 0.002213 | 2026-02-01 04:41:31 | 1,064 | 3.124204 | 3.098421 | 2.908047 | 0.025783 | 0.190374 | 0.216157 | 0.216157 | -14.504277 | 0.075843 | 0.072198 | 0.037912 | -14.66851 | 0.00512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595488088934541, 0.002013400111719, -0.0003729593403674], [-2.2991926187116163, 3.753765619778432, -1.3202524957031636], [-0.0001714279451271, -0.0509765974918261, 7.854045913023721]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.705848684055756, 0.00209032771323649, 6.839030595266072e-05], [-2.3545137147757655, 3.843689806387765, -1.3525730602356263], [0.0006219004868889767, -0.15167301655853627, 7.762164054049644]], "pbc": [true, true, true]... | 0.061984 | 0.075843 | [
0.01451771793362,
-0.07666014568312951,
0.03592517833289024,
-0.05735857833648138,
0.046263174851500964,
0.013109701724550598,
-0.03662647058536785,
-0.10664647744516409,
-0.004902735690689133,
-0.09631911554956657,
-0.009465036048991834,
-0.2284171610053285,
0.10782329835409883,
0.0471404... | [
0.0158993943341409,
-0.07561409487680405,
0.03590400100695115,
-0.061555627781034475,
0.048827276182589086,
0.015965606880506328,
-0.04204925844303132,
-0.10858931656402404,
-0.005208291248152577,
-0.09978932857135603,
-0.011549004007717996,
-0.2350249208685773,
0.11189287401669092,
0.0490... | 1 | 1 | 0.212788 | 0.909829 | 0.211697 | 0.989671 | mattergen | mattergen_base |
mtgn_1046031_Na1Sb1Se2 | Na1 Sb1 Se2 | Na3 Sb3 Se6 | R-3m | 166 | 0.004455 | 2026-02-01 08:58:22 | 1,064 | 4.603242 | 4.646987 | 3.827846 | 0.043745 | 0.819141 | 0.775396 | 0.819141 | -15.028769 | 0.195297 | 0.199473 | 0.15591 | -14.929328 | 0.011638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.957936797334397, 0.0010197241858029, 1.1384422161621717], [1.8141507128229752, 3.518584401254552, 1.1381288723593583], [0.0298824927153489, 0.0175383192478545, 7.352705948027268]], "pbc": [true, true, true], "a": 4.11... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.017777256627643, 0.0017198240736875925, 1.1566841743839424], [1.8421173269137756, 3.5706551946487552, 1.1566111856318617], [0.05619630184586334, 0.034059996210479476, 7.380640727740265]], "pbc": [true, true, true], "a... | 0.18356 | 0.199473 | [
-0.004836640043830454,
0.07222897874490798,
0.029637921428020745,
0.05085970026393779,
0.10716577755306618,
-0.030436210293874166,
-0.0886181673822741,
-0.03891902291572786,
0.03510578261524756,
-0.09306400779563742,
0.0014221386394079336,
-0.18020081720940598,
0.09478548143598867,
0.03805... | [
-0.0028588470504096646,
0.07280486158283428,
0.028980639960922608,
0.04772359099695837,
0.10925520210170234,
-0.031185877723451435,
-0.09216207783944066,
-0.04228001746460758,
0.03388253726525054,
-0.09463809931292619,
-0.00015789952436526342,
-0.18215475393483394,
0.09707975991256709,
0.0... | 1 | 1 | 0.759063 | 1.299701 | 0.727431 | 1.231475 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3617149_Ag1Bi1I4 | Ag1 Bi1 I4 | Ag2 Bi2 I8 | C2/m | 12 | 0.004949 | 2026-02-01 11:07:39 | 1,064 | 2.998829 | 3.001403 | 2.982661 | 0.002574 | 0.018743 | 0.016168 | 0.018743 | -14.852844 | 0.037081 | 0.05764 | 0.039562 | -15.045836 | 0.042355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205835922358851, -0.0060768174764373, -1.0840606266631367], [-0.8855452557481838, 6.733614182645915, -3.4685902875003456], [-0.1449297677415225, -0.232412261273079, 8.287091454604335]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.24179332237632, -0.0020079677772291598, -1.0839667525109535], [-0.9074232614301273, 6.9089856337236055, -3.551170090858856], [0.007814998958445145, -0.017871795234120524, 8.87866778454906]], "pbc": [true, true, true],... | 0.044761 | 0.05764 | [
0.14652870530623366,
0.10983701621129481,
0.02988493440139811,
-0.14408263188376333,
0.045310103123850504,
-0.13011355898502752,
-0.2647583849122507,
-0.19267633488969851,
0.13161656454060633,
-0.1312066729326672,
0.0017615744484149817,
-0.2138960639432089,
0.18813484096158192,
0.064161485... | [
0.1412085024808802,
0.10907691739879748,
0.028913989860837038,
-0.14435165503755545,
0.042271804086046784,
-0.12655836405634738,
-0.2758507138778515,
-0.20096933395601613,
0.1356396588658404,
-0.13522099368936552,
0.0016596239199299801,
-0.22084067922482975,
0.19093789589340102,
0.07080209... | 1 | 1 | 0.117982 | -0.015219 | 0.090438 | -0.001497 | mattergen | mattergen_base |
mtgn_3686129_Ag1Sb1I4 | Ag1 Sb1 I4 | Ag1 Sb1 I4 | P1 | 1 | 0.0051 | 2026-02-01 08:03:38 | 1,064 | 3.307404 | 3.13232 | 3.116825 | 0.175083 | 0.015495 | 0.190578 | 0.190578 | -14.627836 | 0.141138 | 0.076365 | 0.094872 | -14.803395 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4270201674679575, 0.3037118489119516, -0.1417881121986351], [-0.5410408555762892, 7.202862613410552, -0.6955194615882381], [0.2050751245975294, 0.4780521101980563, 7.187222692944492]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5193620872328975, 0.16263409747857993, -0.39011090165986984], [-0.7719146810278946, 7.480366792909414, -1.0786654966519886], [-0.15244294881139414, 0.16451748318102496, 8.110870360146663]], "pbc": [true, true, true], ... | 0.104125 | 0.141138 | [
0.12251215189909022,
0.1337612632804144,
0.02170507400773659,
-0.10718173799152471,
0.035388423571859964,
-0.11258487720972828,
-0.2099762691866552,
-0.17121277476911337,
0.1075969647456978,
-0.14121138670781958,
0.0038472348236204307,
-0.17453041928924895,
0.17874283945194927,
0.070426882... | [
0.1161021727240294,
0.1294781466019808,
0.020502062681805624,
-0.11051597028643463,
0.03351402294378408,
-0.10491926344027654,
-0.22598725768649106,
-0.18146171663359845,
0.1128920216899794,
-0.1467687241787511,
0.0060164826612541175,
-0.1869446292889487,
0.18472955697488477,
0.08095078730... | 1 | 1 | 0.077895 | 0.064004 | 0.095972 | 0.127954 | mattergen | mattergen_base |
cd-251201-9b568c3c81a149e494428d98b9f9e72c | Na2 Te3 | Na2 Te3 | P2/m | 10 | 0.006006 | 2026-02-01 03:33:08 | 1,064 | 2.268389 | 7.562793 | 7.613348 | 5.294404 | 0.050555 | 5.344959 | 5.344959 | -14.761693 | 0.024224 | 3.934353 | 7.314634 | -14.589888 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.80140588673698, 0.0157052061425998, 0.0007337150785451], [0.0296921475221065, 4.385654505035911, 0.8421672258284979], [0.0108488716050142, 0.4495553452508856, 7.578524147860172]], "pbc": [true, true, true], "a": 4.801... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.518435751158655,0.0,-0.005082813203047543],[0.010202062794408084,5.051418273324487,0.44111273214901114],[0.0,0.0,7.17178107]],"pbc":[true,true,true],"a":4.5184386100000005,"b":5.07065194,"c":7.17178107,"alpha":85.00934292,"be... | 3.757737 | 7.314634 | [
-0.0859481182276029,
-0.008180474697747284,
0.0002549961604701889,
-0.009898035566449637,
0.0829077461336962,
0.1111479500005852,
0.08396422150009117,
-0.10359703077471813,
0.04548093662453698,
-0.06870222261549444,
0.13657575623060392,
-0.08785765095702283,
0.06881611598791858,
0.03858609... | [
-0.08116847529502229,
-0.011775811941839298,
-0.005691628705393514,
-0.02221529239261804,
0.08337174887521134,
0.11612112369607212,
0.07608793781155548,
-0.11121877504934222,
0.0415957184749106,
-0.06823472422505446,
0.13962472771797643,
-0.09447897619998594,
0.07866490552823363,
0.0455985... | 1 | 1 | 2.498037 | 2.235074 | 2.595591 | 2.381923 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_3302624_Te2Se2I1 | Te2 Se2 I1 | Te2 Se2 I1 | P-1 | 2 | 0.00956 | 2026-02-01 04:46:58 | 1,064 | 3.839348 | 3.804908 | 5.466999 | 0.034441 | 1.662091 | 1.62765 | 1.662091 | -14.569897 | 1.909973 | 1.282935 | 1.910674 | -14.649333 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.234641266276804, -0.5068980063891692, 0.4992878141339659], [-1.0087755146133857, 4.209180017780893, 0.52492607838491], [-1.036906472282071, -0.1981752172503753, 8.258739053508476]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6597373629478165, -0.4203631158798899, 0.7614601977484697], [-0.6954546042889914, 5.092487138272545, 0.7059296115925378], [-0.48594403593956254, 0.18422079786449957, 8.47723833914079]], "pbc": [true, true, true], "a":... | 1.701194 | 1.910674 | [
-0.010585109701027783,
0.07548233385262329,
-0.06881664175702022,
0.013367341498055912,
0.016301016601430622,
0.05570514217648068,
-0.06494729628006711,
-0.12183918283809905,
0.13406286362231307,
-0.07955952672871851,
0.05861753500389103,
-0.07178350822940964,
0.0706382195186649,
0.0689332... | [
-0.016744983118259633,
0.06785036794386336,
-0.06449418828074104,
0.006980994914076266,
0.019856051647521876,
0.06840414950816509,
-0.06857942522452805,
-0.13066040139605373,
0.13767763562364393,
-0.07729666296607383,
0.05287816079155525,
-0.08467274504874471,
0.08309658736217695,
0.065940... | 1 | 1 | 1.012106 | 1.116483 | 1.341234 | 1.397502 | mattergen | mattergen_base |
mtgn_3468835_Rb1Li1Mg1Sb2 | Rb1 Li1 Mg1 Sb2 | Rb2 Li2 Mg2 Sb4 | I-4m2 | 119 | 0.009713 | 2026-02-01 09:49:03 | 1,064 | 3.461175 | 3.508179 | 4.230016 | 0.047004 | 0.721837 | 0.768841 | 0.768841 | -14.998805 | 0.503225 | 0.51149 | 0.562882 | -15.003262 | 0.001269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630897860070336, 0.0008781931877714, -1.8398126438510325], [-0.7292260124388327, 4.574423201200565, -1.8374117185913537], [0.0260189972190482, 0.0273731580699559, 6.813429096765171]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.750476752879527, -0.0004461282952992148, -1.8889246558521195], [-0.7482581677676319, 4.692161711516067, -1.883618664828645], [-0.05596138285859748, -0.06441477508111909, 6.7873075206444495]], "pbc": [true, true, true]... | 0.525866 | 0.562882 | [
-0.032716030633218776,
-0.02288106740484668,
0.015527353031086977,
0.03788582200240469,
0.10235796852664811,
-0.021944946524850382,
0.005263378551388006,
-0.06228645912947076,
0.004718230742886517,
-0.08953383384181243,
0.03856715348794121,
-0.12849224192777703,
0.06691282199332332,
-0.020... | [
-0.03132581086427742,
-0.021857539766595567,
0.016456325378247445,
0.0348646176657486,
0.10240590580739509,
-0.018961108292409413,
0.0025792881546930547,
-0.0637854260927668,
0.0049857877452844975,
-0.09023873518888262,
0.038157986955606446,
-0.12906709831619995,
0.06804743294204216,
-0.01... | 1 | 1 | 0.283674 | 0.088405 | 0.265712 | 0.063744 | mattergen | mattergen_base |
mtgn_4015595_Rb2BaI6 | Rb2 Ba1 I6 | Rb2 Ba1 I6 | P1 | 1 | 0.003277 | 2026-02-01 07:36:59 | 1,064 | 2.635294 | 2.114719 | 2.457057 | 0.520575 | 0.342338 | 0.178236 | 0.520575 | -24.337387 | 0.042121 | 0.015416 | 0.033638 | -24.16515 | 0.021248 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.026984975879957, -0.0694041177995694, -1.1925332702093459], [-0.1320247860333975, 9.056547492478522, -3.1710396943199775], [-0.0730081047914661, 0.025871777887534, 9.306283829738643]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.030582882905022, -0.15499195779892486, -1.245763739379486], [-0.2244115622524391, 9.337116629403464, -3.077514809484496], [-0.15121529211491014, 0.15066148741155783, 9.384987001793878]], "pbc": [true, true, true], "a"... | 0.030391 | 0.042121 | [
0.16147699282157896,
0.02895137842822975,
0.018475517611757638,
-0.19277175379927927,
0.04686568266291266,
-0.09303207021866808,
-0.17273834414919906,
-0.18516073115999665,
0.007498960959950433,
-0.08024225526807224,
0.0009518896410306057,
-0.24294091748562283,
0.18507600031478194,
0.03099... | [
0.16198260167202153,
0.029752637353862275,
0.017536657047264353,
-0.1955545007674652,
0.04980396332208137,
-0.09004354073150901,
-0.1773756092444749,
-0.18776203429449628,
0.006608978023438968,
-0.08233783229125244,
-0.000251976722052664,
-0.2481701932935342,
0.18629709212182716,
0.0329109... | 1 | 1 | 0.092799 | 0.037625 | 0.074383 | 0.034792 | mattergen | mattergen_base |
mtgn_670539_Na2Cd1Sn1Te4 | Na2 Cd1 Sn1 Te4 | Na4 Cd2 Sn2 Te8 | I-42m | 121 | 0.003646 | 2026-02-01 09:15:02 | 1,064 | 3.695412 | 3.99605 | 3.783039 | 0.300638 | 0.21301 | 0.087627 | 0.300638 | -23.923487 | 0.315865 | 0.238773 | 0.291353 | -24.18582 | 0.00357 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.620832071645585, 0.008425354570033, -1.8975101682884408], [-3.7627895235051176, 5.4497749410565195, -1.9038863778312858], [-0.0054076009666596, -0.0015867346797659, 6.889054920630116]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.701564504145609, -0.0028568139382229405, -1.913393663460977], [-3.8190463457895154, 5.511843157956844, -1.9233325543524826], [0.00041434774109347844, 0.005214161434359411, 6.967278893342883]], "pbc": [true, true, true... | 0.281997 | 0.315865 | [
-0.04935722208534969,
0.013883435842253745,
-0.001691644857950439,
-0.02800216595038697,
0.08291637988247448,
0.0458175838017925,
0.0792745726055014,
-0.09915451114964391,
0.05876783410591015,
-0.06815466150011003,
0.09210049687058836,
-0.10554098982937442,
0.05121603846573569,
0.042062007... | [
-0.04758514556450942,
0.014838871813335205,
-0.0010163142518182268,
-0.03385982542157365,
0.08423320772280965,
0.047638052920541574,
0.07564498733486333,
-0.10214690478630006,
0.05797771834538085,
-0.07026464530798504,
0.09197463850944476,
-0.11178336319729007,
0.05382090487719086,
0.04482... | 1 | 1 | 0.505712 | 1.023479 | 0.537712 | 1.172821 | mattergen | mattergen_base |
cd-251023-4fc09cf8897440eb9b171f4e440b1aa0 | Cs1 Rb1 Zn2 Sb2 | Cs1 Rb1 Zn2 Sb2 | P-3m1 | 164 | 0.000005 | 2026-02-01 08:48:57 | 1,064 | 1.729961 | 1.727711 | 2.533377 | 0.00225 | 0.805666 | 0.803415 | 0.805666 | -14.632321 | 1.484947 | 1.486938 | 0.026407 | -14.915142 | 0.00547 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58574267627527, -0.005198422255303, 0.0011980547840448], [-2.2876123088000955, 3.9731028551376157, -0.002209893878623], [0.0002444289526833, 0.004270367968298, 11.787206983868293]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.609737215811052,0.0,0.0011122731647486915],[-2.2950516568286163,3.996016131061893,-0.0036345638626303508],[0.0,0.0,11.93661139]],"pbc":[true,true,true],"a":4.60973735,"b":4.60819056,"c":11.93661139,"alpha":90.04519023,"beta":... | 0.999431 | 1.486938 | [
0.029162913959368448,
-0.02649358931559248,
-0.019989966486493264,
-0.017509003784478814,
0.10544529469566595,
-0.05008690841720537,
-0.02273907122513287,
-0.0996462420692429,
0.007261915639127839,
-0.054390108024323,
0.0296535209908073,
-0.12036911638254806,
-0.000042885010315197224,
-0.0... | [
0.02963640948375194,
-0.027315876957257887,
-0.019708639027919573,
-0.019582962477299255,
0.10611693822841954,
-0.048341681950510716,
-0.023642652142336795,
-0.10062073196345182,
0.006663311316438239,
-0.05441831822833615,
0.029853773312658653,
-0.12115441143221077,
0.0006692164489220109,
... | 1 | 1 | 0.836997 | 0.243527 | 0.813811 | 0.23207 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3184073_Na1Bi2I2 | Na1 Bi2 I2 | Na2 Bi4 I4 | Cm | 8 | 0.007557 | 2026-02-01 11:04:16 | 1,064 | 3.3053 | 3.25565 | 3.175704 | 0.04965 | 0.079946 | 0.129596 | 0.129596 | -14.650778 | 1.065274 | 1.228357 | 0.674165 | -15.033594 | 0.023946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.345278278299042, -0.0948850395426866, -0.0683348476347693], [-2.1334815860210483, 3.78770300085332, 0.1411963111473734], [-0.4216596968457552, 0.0327306365424673, 10.933607401015099]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4991009817560705, -0.06614346898283982, 0.046522545191112104], [-2.1791713035114695, 3.9328871759699613, 0.027789552105278885], [-0.16044349995122653, -0.12731963455239273, 10.772161753672702]], "pbc": [true, true, tr... | 0.989265 | 1.228357 | [
0.12334091579262267,
0.02346044911560315,
0.024948862673258722,
-0.1052615251645225,
0.1435492309293623,
-0.10673202266468958,
-0.24267712991311569,
-0.13334569173963107,
0.14533203241995668,
-0.11290929763224714,
0.018485951782787703,
-0.26070004633764876,
0.13103944584918747,
0.020009393... | [
0.12629880030660243,
0.030759727619799997,
0.025228743683498357,
-0.11267510795172711,
0.1479148248283515,
-0.10490356282030486,
-0.2501572633166778,
-0.13908722123592435,
0.1473767021117242,
-0.11630645009524199,
0.014736184551377735,
-0.27462151764979764,
0.1381264460713635,
0.0216549722... | 1 | 1 | 0.283211 | 0.185487 | 0.258243 | 0.277913 | mattergen | mattergen_base |
mtgn_1360696_Ag2Te3 | Ag2 Te3 | Ag2 Te3 | P1 | 1 | 0.006017 | 2026-02-01 11:37:04 | 1,064 | 3.249521 | 4.072749 | 4.475243 | 0.823228 | 0.402494 | 1.225722 | 1.225722 | -14.704558 | 3.236385 | 1.815457 | 5.469323 | -15.058561 | 0.053812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283625123112717, -0.0588951080256287, -0.0380982842236564], [-2.1695781257684943, 3.916483550768733, -0.5639282194577905], [-0.0663000879440429, -0.1408686099586441, 8.32851325587034]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215980423138203, -0.010145927551611294, -0.0016384745794769278], [-2.0948364111789077, 4.221941408649404, -0.701967940710941], [0.0022046659590659722, -0.3911057270644567, 8.477420129986394]], "pbc": [true, true, true... | 3.507055 | 5.469323 | [
-0.037292832448898514,
0.07046935343026861,
-0.016360908133270808,
0.01804359061885033,
0.07715301566901779,
0.09095775689386973,
0.040037992553692316,
-0.2063821877061541,
0.11300199732342524,
-0.12638950175987684,
0.11787386970038853,
-0.10248969789303045,
0.03933913874284686,
0.08104601... | [
-0.036719703123486915,
0.07755824888265202,
-0.011272806186642637,
0.014542806229748012,
0.0782608754424833,
0.10189169829164028,
0.032583822654553604,
-0.218516209414841,
0.11309679161041267,
-0.13238116852195672,
0.12211278324783374,
-0.10619677967920801,
0.04458446754550873,
0.081433556... | 1 | 1 | 0.469544 | 0.898104 | 0.561634 | 1.104697 | mattergen | mattergen_base |
mtgn_3499300_Na2Cd1Se2 | Na2 Cd1 Se2 | Na2 Cd1 Se2 | P3m1 | 156 | 0.00607 | 2026-02-01 08:25:26 | 1,064 | 2.600945 | 2.601547 | 2.402835 | 0.000602 | 0.198713 | 0.198111 | 0.198713 | -14.812633 | 0.131971 | 0.132094 | 0.105896 | -14.904534 | 0.01364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.515702721172172, -0.0009135313646114, -0.0035622039126123], [-2.2591775897559954, 3.910349935650106, 0.0014374066621242], [0.0034812622556037, 0.0012760134465226, 6.921639252436623]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.603676457791894, -0.0022444407172089345, -0.004730567274830707], [-2.30432694125349, 3.9856674873238043, 0.0026262970299384234], [0.001894888651806164, 0.002395986221391994, 7.103951488273871]], "pbc": [true, true, tr... | 0.12332 | 0.132094 | [
-0.010365973935278855,
0.025828938757799125,
0.10122491040756829,
0.008388384142349612,
0.0483199172328907,
-0.06200920887133786,
-0.03739923353086539,
-0.04341436766243002,
0.000791629948467526,
-0.03708232173163593,
-0.004856500361956711,
-0.1635686078914581,
0.06652274256605757,
-0.0048... | [
-0.009712436512185705,
0.02625822553585755,
0.10093012264865556,
0.0007450225356614812,
0.05491435785570324,
-0.05986882547355112,
-0.041514018903370545,
-0.049233167833336894,
-0.0007665012627388557,
-0.040174691903497685,
-0.004769847680561207,
-0.16909624382780655,
0.07148987296196496,
... | 1 | 1 | 0.102303 | 0.184887 | 0.106361 | 0.181668 | mattergen | mattergen_base |
mtgn_4115353_CuTe | Cu2 Te2 | Cu2 Te2 | P-3m1 | 164 | -0.000066 | 2026-02-01 05:19:53 | 1,064 | 3.304859 | 3.305856 | 3.8898 | 0.000997 | 0.583944 | 0.584941 | 0.584941 | -13.889025 | 2.865675 | 2.866126 | 2.705281 | -14.693408 | 0.010239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.870011562660056, 0.0052201989217669, -0.0003034091712603], [-1.9403330749211953, 3.348761638779596, -0.001413792457523], [0.0019520026924901, 0.0038410203533574, 7.10638953418067]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.97347179674471, 0.005978739658866324, 0.00013533942609362013], [-1.9916708142157529, 3.438697114139122, -0.0012162344596414224], [0.002835580128342698, 0.004848276640263169, 7.059653231939022]], "pbc": [true, true, tr... | 2.812361 | 2.866126 | [
-0.06906778373497119,
0.07850060535310083,
-0.07721894403355531,
0.03410855155956799,
0.030796021748409834,
0.030537579337428213,
0.026635408811931736,
-0.10556076128173889,
0.13542210749158903,
-0.11979700847820712,
0.08930803458424735,
0.011653395498974092,
0.07488147034963917,
0.0149893... | [
-0.06706656753332883,
0.08027047746979944,
-0.07830917065067936,
0.025466619777314237,
0.030147704553750484,
0.03564885799101305,
0.02715045925631278,
-0.11380554996617669,
0.13516652278166313,
-0.12117460516837414,
0.09204120495835591,
0.0098326614049025,
0.07798023282192809,
0.0136371656... | 1 | 1 | 0.455689 | 0.495227 | 0.463508 | 0.575698 | mattergen | mattergen_base |
mtgn_590072_K1Li1Zn1Te2 | K1 Li1 Zn1 Te2 | K2 Li2 Zn2 Te4 | I-4m2 | 119 | 0.000001 | 2026-02-01 08:03:43 | 1,064 | 2.852402 | 2.852052 | 2.850402 | 0.00035 | 0.00165 | 0.002001 | 0.002001 | -14.615795 | 0.03462 | 0.034642 | 0.043468 | -14.858268 | 0.005857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.228254971075672, -0.0068499315742633, -1.1828506157656133], [-0.3250524435269427, 4.216817982450369, -1.1843509476056056], [-0.0397685655204539, -0.0437922419156358, 8.002238449031351]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.237882765249233, -0.0076909408344427175, -1.1852425461301743], [-0.3267367312070231, 4.225187141738641, -1.1871710137012714], [0.023276467531790912, 0.02348170064781086, 8.243729792109233]], "pbc": [true, true, true],... | 0.037576 | 0.043468 | [
-0.027460020892982474,
-0.011435544894057159,
0.0032073367217923753,
-0.04704680491307221,
0.07698685018124693,
0.022451655895166032,
0.04351285169488652,
-0.12987728696227874,
0.036241295557524714,
-0.02196131152610366,
0.08034823541866956,
-0.1055228927093802,
0.05964105610784833,
0.0268... | [
-0.0255650490878009,
-0.012190023526540111,
0.0036529571293439727,
-0.05175037702447531,
0.07944542651490968,
0.023878597293319027,
0.040134877527615506,
-0.13121879685314447,
0.03497556051308506,
-0.023376518921026247,
0.08001110844264198,
-0.10905094894539993,
0.060244222871551,
0.028490... | 1 | 1 | 0.211148 | 0.025716 | 0.211253 | 0.025131 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_4131965_KIn2SnPb | K1 In2 Sn1 Pb1 | K2 In4 Sn2 Pb2 | I-4m2 | 119 | 0.004122 | 2026-02-01 08:23:11 | 1,064 | 3.780849 | 3.85661 | 4.743073 | 0.075761 | 0.886464 | 0.962224 | 0.962224 | -14.18658 | 1.014653 | 1.039008 | 0.869278 | -14.887389 | 0.003906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.837929066439526, -0.0109769015057729, -1.8616201736964895], [-0.7298189867132802, 4.787014324434671, -1.8625459494819936], [-0.0424229559290573, -0.0516542759393111, 7.100536813936449]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.904571071528772, 0.0009562929705405446, -1.8885536587265512], [-0.7278860854814418, 4.85282902121312, -1.8894172937910343], [-0.06219013697580653, -0.07449645878862175, 7.153909646931903]], "pbc": [true, true, true], ... | 0.974313 | 1.039008 | [
-0.024385570229129887,
0.04380663607682224,
0.06912145504554258,
-0.061867478810381474,
0.06303313451860579,
-0.06449932648983854,
0.013136040055231345,
-0.1651647223611161,
0.08961527837844993,
-0.04299927893091768,
0.03516734731778341,
-0.22673675944641655,
0.004589958738058176,
-0.03827... | [
-0.021974791008687496,
0.04521199089662964,
0.06869751704805789,
-0.06915060021973944,
0.06164438265694259,
-0.06199405857238005,
0.011220486557958358,
-0.16676322960349474,
0.09057020098466873,
-0.0420775880561924,
0.03648018345315164,
-0.2317269639508289,
0.004100965680048018,
-0.0330034... | 1 | 1 | 1.249948 | 1.580952 | 1.115486 | 1.568908 | mattergen | mattergen_base |
mtgn_6203418_ | Ga1 Ag1 Se2 | Ga1 Ag1 Se2 | P-4m2 | 115 | 0.000006 | 2026-02-01 03:56:18 | 1,064 | 2.934597 | 2.94821 | 3.44703 | 0.013612 | 0.49882 | 0.512433 | 0.512433 | -14.316085 | 0.465362 | 0.464587 | 0.085537 | -14.642796 | 0.010823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.986334291705307, -0.000150206215204, -0.0004107098245241], [0.0007726814907151, 3.9889624185980086, -0.0015136953345233], [2.95638407734e-05, 0.0030749072974055, 6.221351353558898]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0208037276634245, -0.0004305676991047581, -0.002070004626872318], [0.000500791435196815, 4.0247264308779265, -0.002093407234431062], [-0.0025456241127258046, 0.0022644953122972376, 6.396500675147146]], "pbc": [true, t... | 0.338495 | 0.465362 | [
0.019426328384766278,
0.10180054705416954,
0.030231814330956966,
0.0438196807908532,
0.018968708351911435,
-0.01146472666956301,
-0.10783706968710427,
-0.09553815235345592,
0.11058756692291054,
-0.03994561017815673,
0.0020950799973033342,
-0.16926753591163135,
0.0315314231545564,
0.0146267... | [
0.02007331659319994,
0.09949596114186235,
0.03083461685797043,
0.03723265903693823,
0.0231011300825431,
0.0006102899471349017,
-0.11614397684282837,
-0.10506874146346162,
0.11256190575752273,
-0.04275940552053398,
0.0034127034605578423,
-0.17799775400763618,
0.031874352832443505,
0.0170345... | 1 | 1 | 0.081068 | 0.145979 | 0.072889 | 0.172943 | mattergen | mattergen_base |
mtgn_6106593_ | K1 Ag2 Te2 | K2 Ag4 Te4 | I4/mmm | 139 | 0.002636 | 2026-02-01 11:07:52 | 1,064 | 1.773572 | 1.775623 | 2.704406 | 0.002052 | 0.928783 | 0.930834 | 0.930834 | -14.775613 | 0.635497 | 0.661542 | 1.510369 | -15.056131 | 0.004326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.22160470572719, 0.0017484694464239, -1.2607197605344498], [-0.3827678769724057, 4.205021384377063, -1.2613812007664278], [0.1217910658537513, 0.1374130727856284, 8.086745419019712]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2470184877300285, 0.00395599455671261, -1.2700384747171993], [-0.3830958651025162, 4.230093496521519, -1.271416283365872], [0.14013365643761472, 0.15615613862668123, 8.20530940652368]], "pbc": [true, true, true], "a":... | 0.935803 | 1.510369 | [
-0.02174516498820727,
0.025729000329809692,
0.04223275841826699,
-0.0030067382176971456,
0.09148574530604078,
0.02874564678496515,
0.017160303030750272,
-0.17999580668416199,
0.060853317427683816,
-0.08550819325023312,
0.08439847909530755,
-0.13944176274582465,
0.012859541325085452,
0.0594... | [
-0.019226105508423186,
0.025041666160505415,
0.04507472595059834,
-0.010533294899431457,
0.0948484096793004,
0.03406349894893292,
0.01378400227315738,
-0.18514603101779376,
0.05926431494587205,
-0.08731377440871273,
0.0848333957894104,
-0.14616256774726524,
0.013305847988468492,
0.06145146... | 1 | 1 | 0.240656 | 0.286005 | 0.278315 | 0.328624 | mattergen | mattergen_base |
cd-251023-bbe9552aeea644e99c3f39ffaa428df4 | K2 In1 Hg3 Sb4 | K2 In1 Hg3 Sb4 | P-4m2 | 115 | 0.006024 | 2026-02-01 02:19:34 | 1,064 | 3.905718 | 3.974513 | 4.384312 | 0.068794 | 0.4098 | 0.478594 | 0.478594 | -23.490103 | 1.209189 | 1.224439 | 2.066881 | -24.119886 | 0.021234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2428471107504775, 0.0024737230777753, -0.0037489890931724], [0.0022457110412499, 5.264341719671593, 0.0073026672123718], [0.0097716979171852, -0.0081736922202438, 11.411443142391994]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.281610547685643,0.0,-0.008451737537083838],[-0.00023885591503168064,5.291146508097522,0.01130942744875311],[0.0,0.0,11.83776169]],"pbc":[true,true,true],"a":5.28161731,"b":5.2911586,"c":11.83776169,"alpha":89.87753477,"beta":... | 1.500169 | 2.066881 | [
0.09374280470660035,
0.03645224459141244,
0.012628825304841839,
0.01381599706606695,
0.14462254724382467,
-0.08322773249596262,
0.04703729767653147,
-0.10765936802935745,
0.05845785192291959,
-0.08513850184076799,
-0.005539893382805289,
-0.20764364422081133,
0.012208624892268868,
-0.005751... | [
0.09765478046256763,
0.039532839448604626,
0.012546791398325468,
0.007879329106706348,
0.14761508754465016,
-0.07872289201628074,
0.04410230317151383,
-0.11284318317054165,
0.05732093904937581,
-0.0866843908709268,
-0.0070519647776397885,
-0.2149839495318348,
0.015577902611364264,
-0.00140... | 1 | 1 | 1.81417 | 1.756776 | 1.508008 | 1.788222 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_6082239_ | Rb1 Na1 In1 Sb2 | Rb2 Na2 In2 Sb4 | C2 | 5 | 0.009159 | 2026-02-01 07:45:31 | 1,064 | 4.286204 | 4.282896 | 4.616945 | 0.003308 | 0.334049 | 0.33074 | 0.334049 | -14.624513 | 1.084596 | 1.063813 | 0.997185 | -14.842108 | 0.01606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.826043903792075, -0.0241513228904467, -1.8144561906509997], [-0.6432123257181126, 4.78172446405489, -1.8155662299281732], [-0.0898410641625861, -0.1064703532500567, 7.405384408184315]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.939541731909074, -0.014582834072654191, -1.806459262012737], [-0.6476673290345885, 4.892272437612429, -1.805785888647724], [-0.11252791287448158, -0.1297331831211679, 7.31907287090334]], "pbc": [true, true, true], "a"... | 1.048531 | 1.084596 | [
-0.011644615745483585,
0.017206838287188657,
0.03414154805265505,
0.04810248098708543,
0.13683178052603565,
-0.041517695285312135,
0.026726417368867945,
-0.08469196185689559,
0.028356000115199696,
-0.09875421259363606,
0.05532461635043331,
-0.1865688390127203,
0.03558140063898476,
-0.04887... | [
-0.01098598248487299,
0.017871188559373842,
0.03392013887236696,
0.04685924215228494,
0.13908359048393337,
-0.03748499922729072,
0.025995549689832108,
-0.08496045134217955,
0.02826595794097437,
-0.0996633501190678,
0.05510754976473041,
-0.18873448722981273,
0.0381367011890735,
-0.047288443... | 1 | 1 | 0.818241 | 0.476589 | 0.797515 | 0.460374 | mattergen | mattergen_base |
mtgn_6084259_ | Cs1 Cd1 Ga1 Sb2 | Cs2 Cd2 Ga2 Sb4 | I-4m2 | 119 | 0.004211 | 2026-02-01 01:02:47 | 1,064 | 4.804549 | 4.606273 | 3.877732 | 0.198276 | 0.728541 | 0.926817 | 0.926817 | -14.109885 | 0.666629 | 0.616648 | 0.489087 | -14.472102 | 0.00855 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429977469688878, 0.0050485814694218, -1.2406047499380461], [-0.3437491410601859, 4.377054223762479, -1.2194173388458118], [0.0356728134466764, 0.0609097589846808, 8.689492052905907]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6455141907367095, 0.00568913897493135, -1.2971449349633228], [-0.36392733325161736, 4.618604259874697, -1.2885832710363554], [-0.15873332210815658, -0.1739178076158266, 8.384457461039451]], "pbc": [true, true, true], ... | 0.590788 | 0.666629 | [
0.043391166027079243,
0.02195017618147716,
-0.014850091829436727,
-0.0015135827908813015,
0.11635910238734573,
-0.06799646560679184,
-0.04046749522624336,
-0.07823319015489526,
0.023094794654330075,
-0.08123076602133288,
0.030553776909358826,
-0.15609943179166358,
0.011890031485584035,
-0.... | [
0.046822867072637726,
0.025475884912715973,
-0.013125853603851028,
-0.010657507056944144,
0.11588589834705088,
-0.06477820322273638,
-0.04593050586197822,
-0.08470562014990227,
0.023212438543818915,
-0.08196177317057049,
0.03257663238077335,
-0.16279139679328447,
0.011600401231057947,
-0.0... | 1 | 1 | 1.405234 | 0.81551 | 1.239705 | 0.809806 | mattergen | mattergen_base |
mtgn_6133809_ | Rb1 Cd1 Sn1 Bi2 | Rb2 Cd2 Sn2 Bi4 | I-4m2 | 119 | 0.001981 | 2026-02-01 01:27:47 | 1,064 | 4.120049 | 4.112776 | 4.550519 | 0.007273 | 0.437743 | 0.43047 | 0.437743 | -14.186715 | 1.676546 | 1.690038 | 1.759184 | -14.489141 | 0.001265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878209131360982, 0.0050876372255906, -1.6294102199460798], [-0.541939748589387, 4.84531838923216, -1.627166333133976], [-0.1076489725479373, -0.1222938330574026, 7.84054699646448]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.748025866502134, 0.0038303908306185287, -1.5793087302717908], [-0.5296707195245959, 4.719445581223586, -1.58036018706034], [0.15322893959307296, 0.16434657375254058, 8.374630857028048]], "pbc": [true, true, true], "a"... | 1.708589 | 1.759184 | [
0.06372430406349225,
-0.00010271447445376337,
0.04129281429445811,
-0.05595199013974024,
0.19400240862467977,
-0.13741152499924186,
-0.12363470832957786,
-0.13511177146583625,
0.13334131186724357,
-0.09050367497886194,
0.0026455663890511323,
-0.25351304946014597,
0.007700837646270636,
-0.0... | [
0.06616694780874278,
0.0012272974062945668,
0.0413001057194208,
-0.06326882234580719,
0.19541715398586282,
-0.13365003693879546,
-0.12428039663324682,
-0.13804780278005166,
0.13397573787037326,
-0.09031988085086033,
0.003602787340889246,
-0.2599021441055217,
0.009907748038739436,
-0.025421... | 1 | 1 | 0.952589 | 2.122615 | 0.935547 | 2.063836 | mattergen | mattergen_base |
mtgn_6240846_ | Ba1 Mg1 Cd1 Sn2 | Ba2 Mg2 Cd2 Sn4 | I-4m2 | 119 | 0.000005 | 2026-02-01 03:32:27 | 1,064 | 3.653032 | 3.676527 | 5.923707 | 0.023495 | 2.24718 | 2.270676 | 2.270676 | -13.995932 | 2.088526 | 2.261537 | 3.509331 | -14.618121 | 0.002436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.586731339329755, 0.0015305104022363, -1.694796920908614], [-0.6354473573270928, 4.541472155336262, -1.696709452925989], [0.0104590809174517, 0.0157865213710694, 7.050389487778827]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.596769537872353, 0.003349554197103149, -1.7030111256007543], [-0.6349335263781924, 4.551418515568872, -1.7046432092418584], [0.049818687613822306, 0.061562452617971705, 7.191254784301297]], "pbc": [true, true, true], ... | 2.619798 | 3.509331 | [
-0.06181551333788511,
0.01189946778311376,
0.09654454466214532,
-0.06565125043680102,
0.0629679147612415,
-0.07131002104757708,
0.07669963808099785,
-0.10982952355552963,
0.04051838368614503,
-0.009773683495813142,
-0.01855413896639313,
-0.13619584959119066,
0.024479985026275696,
0.0166681... | [
-0.058966409042447376,
0.012127854528596193,
0.09659933631654208,
-0.07241866619696537,
0.06065481518801461,
-0.06803543463302064,
0.07511785064032084,
-0.11157757081523634,
0.04098251564544041,
-0.00855092254420484,
-0.017019562753615262,
-0.1401723509251618,
0.024211655705991736,
0.02034... | 1 | 1 | 0.772763 | 1.140005 | 0.723718 | 1.088023 | mattergen | mattergen_base |
cd-251023-f443888a656841dcb47e703bcf6ff1d4 | K3 Li1 Te4 | K3 Li1 Te4 | P1 | 1 | 0.004513 | 2026-02-01 03:52:25 | 1,064 | 2.444846 | 2.9679 | 2.414524 | 0.523054 | 0.553376 | 0.030322 | 0.553376 | -23.708275 | 0.213244 | 0.48408 | 0.284652 | -24.128878 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.228299124768481, -0.2318599821515355, 0.3512049073286089], [-0.5893239893237511, 6.190238702583596, -1.4177723844421783], [0.2235405287752829, -0.0651872345932455, 9.240975271584846]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.179807519606634,0.0,0.22952176037795013],[-0.2592532743057385,6.473251089968246,-1.3785301773663725],[0.0,0.0,9.33943985]],"pbc":[true,true,true],"a":5.184890179999999,"b":6.62348378,"c":9.33943985,"alpha":102.01265084,"beta"... | 0.327325 | 0.48408 | [
-0.052760415800269855,
-0.0340374586478761,
0.0009435453779077663,
-0.003572983549410733,
0.10884457636290329,
0.03480035004560279,
0.08013823545851255,
-0.10964031521876628,
0.026136022236636264,
-0.03381397040312832,
0.1106089454503225,
-0.11147573946400999,
0.04814015913398747,
0.023657... | [
-0.05281385779893788,
-0.033704092973629224,
0.0014323793628077276,
-0.008933264662078614,
0.11212430244641082,
0.037571764976918484,
0.07421283315896976,
-0.11045692530643647,
0.0237279198139587,
-0.03670586545192895,
0.10932973448419452,
-0.11891864202195242,
0.049244197147046226,
0.0256... | 1 | 1 | 0.628025 | 0.242809 | 0.732965 | 0.250744 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-3b1e7422142d4d59b8cc46819eb92e13 | Ba1 Te3 | Ba1 Te3 | P1 | 1 | 0.008138 | 2026-02-01 04:25:01 | 1,064 | 3.777709 | 4.214191 | 4.095499 | 0.436482 | 0.118692 | 0.31779 | 0.436482 | -14.377652 | 1.053416 | 0.895771 | 0.911159 | -14.646187 | 0.047839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.425777468393219, 0.0248448819798361, -0.2067451246337058], [0.2909762966519356, 5.993825255426215, -0.2664846714504188], [-0.0396610786282638, -0.0925590115169943, 5.895434419429646]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.483586167359084,0.0,-0.177175829149546],[0.2641041810426611,5.818983831986907,-0.16834447932126695],[0.0,0.0,5.89606438]],"pbc":[true,true,true],"a":4.48708549,"b":5.82740626,"c":5.89606438,"alpha":91.65541406,"beta":92.26295... | 0.953449 | 1.053416 | [
-0.07619658104873994,
-0.04033109300185865,
-0.029546338469642934,
-0.027659508042527835,
0.11501973666018715,
0.10254038468736827,
0.1466249123084127,
-0.14711795993580884,
0.049897154332672104,
-0.09265811228356038,
0.14649849115752492,
-0.07130566507024111,
0.03889583168892549,
0.074968... | [
-0.07709004362194682,
-0.040417967564068555,
-0.029053321717260314,
-0.026858551583953904,
0.11797288511360521,
0.10232887947108915,
0.14721630255619914,
-0.14779413513024703,
0.05076956507728325,
-0.09481212517478803,
0.1442670484567966,
-0.07039028532815753,
0.03911380856442876,
0.071326... | 1 | 1 | 0.538635 | 0.81276 | 0.538453 | 0.842034 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6164252_ | Rb1 Ag2 Te2 | Rb2 Ag4 Te4 | I4/mmm | 139 | 0.002658 | 2026-02-01 09:05:19 | 1,064 | 1.812348 | 1.8051 | 1.95463 | 0.007248 | 0.14953 | 0.142282 | 0.14953 | -14.705421 | 0.548184 | 0.556673 | 1.309762 | -14.933619 | 0.002518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283274470391685, 0.0003114076611482, -1.26446821928264], [-0.37514798630263, 4.2688273685215785, -1.2622737579140935], [0.1122531070516595, 0.1199143338423414, 8.258438626940915]], "pbc": [true, true, true], "a": 4.46... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.326114797369908, 0.0020054566277429415, -1.277801750218439], [-0.3773857403922545, 4.313141597783788, -1.2761617280740323], [0.11194346658843268, 0.11847344252833077, 8.340507751291268]], "pbc": [true, true, true], "a... | 0.804873 | 1.309762 | [
0.0013056701983979653,
0.024330037373169983,
0.037193939489831504,
-0.02738424433330238,
0.08641606046467734,
0.022162661148385287,
0.0039087094746595,
-0.1928906999172611,
0.05039290659060858,
-0.10864661192427767,
0.0814195545571599,
-0.13966138420761848,
0.010749845400491218,
0.04674866... | [
0.0035747634387569296,
0.023849254518396666,
0.03994703102133029,
-0.03427110558081446,
0.0897421458366405,
0.027256299739992957,
0.0008347399671475214,
-0.19753298518840978,
0.048956522995764626,
-0.11027518887622301,
0.08160942697004928,
-0.1457233999271169,
0.011416855795650004,
0.04869... | 1 | 1 | 0.350719 | 0.221287 | 0.33409 | 0.235058 | mattergen | mattergen_base |
mtgn_6173733_ | Mg3 Sb2 | Mg3 Sb2 | P-3m1 | 164 | 0.005642 | 2026-02-01 02:59:38 | 1,064 | 4.732838 | 4.730208 | 4.680968 | 0.00263 | 0.04924 | 0.05187 | 0.05187 | -14.61601 | 0.187224 | 0.185647 | 0.877532 | -14.577779 | 0.005972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549065951205866, -0.0006942650042485, 0.0023456683192367], [-2.2736194620054664, 3.9386970495947264, 0.0016764355560001], [-0.0043784105366511, -0.0090902649335368, 7.200618673647863]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617569037031545, -0.0006048449028194404, 0.004315644504387468], [-2.307770247898877, 3.9940548781638503, 0.0005974168780133451], [-0.0013284128154676376, -0.009396093340631535, 7.223392671329874]], "pbc": [true, true,... | 0.416801 | 0.877532 | [
-0.014914541756819968,
-0.016742491925800147,
0.031803489956145424,
-0.00613443264926346,
0.05986699895187445,
0.013329840526237957,
0.017517477869494688,
-0.0478585105219419,
0.045851836466855624,
-0.09322546673595904,
0.04456537202844565,
-0.09226384032688462,
0.06471948817312544,
0.0100... | [
-0.010939897351791766,
-0.01609880251095053,
0.033122313805369806,
-0.011996781952732622,
0.06088851646003544,
0.017622654731056585,
0.015023477952571324,
-0.05062418137128173,
0.046728148770383615,
-0.09353109486777222,
0.0439216686014572,
-0.09506134341584213,
0.06587664421482753,
0.0111... | 1 | 1 | 0.071167 | 0.129231 | 0.056289 | 0.108014 | mattergen | mattergen_base |
cd-251116-749f868a4ecc411687ee8d282431cba0 | K1 Hg2 Sb3 | K1 Hg2 Sb3 | Pm | 6 | 0.009134 | 2026-02-01 07:24:16 | 1,064 | 5.869276 | 6.099611 | 4.413235 | 0.230336 | 1.686376 | 1.45604 | 1.686376 | -14.541006 | 1.777834 | 1.811976 | 1.045775 | -14.799307 | 0.019053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.491205222612042, 0.0013546627077136, 0.0048328214226673], [0.0010889160030516, 4.760029142558928, -0.239218070227152], [-0.0033261117954385, 0.0597582528392276, 8.938721357210701]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5021815701437164,0.0,0.00674320141184836],[-0.00037990072306217444,4.905997846342145,-0.2804185264767381],[0.0,0.0,9.23128668]],"pbc":[true,true,true],"a":4.502186619999999,"b":4.91400545,"c":9.23128668,"alpha":93.27137019,"b... | 1.545195 | 1.811976 | [
0.09361181059289851,
0.03686537611234555,
-0.008955003180157522,
0.023190462285306992,
0.16100987043802226,
-0.08277181401935561,
0.033903909469247796,
-0.0864060148483284,
0.06001863636259184,
-0.10346757320707467,
-0.01526094163820072,
-0.18713548805893696,
0.0021784588844279106,
0.00716... | [
0.09593222134622804,
0.040533369653963265,
-0.006684497935879506,
0.016708077904710832,
0.1629102044247633,
-0.07998289071618898,
0.02888501189194315,
-0.09095503241177434,
0.05893366357141224,
-0.10494050247936093,
-0.015179695354931686,
-0.1966508370256356,
0.004491428892617677,
0.012873... | 1 | 1 | 2.193518 | 2.289047 | 1.923124 | 2.392111 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3408720_Na3Cd2Sn2 | Na3 Cd2 Sn2 | Na6 Cd4 Sn4 | Cm | 8 | 0.005456 | 2026-02-01 07:21:58 | 1,064 | 2.86051 | 5.14394 | 5.081526 | 2.28343 | 0.062415 | 2.221016 | 2.28343 | -14.101363 | 1.743937 | 2.167861 | 3.369303 | -14.800394 | 0.113564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9116568052766025, -0.0168069272608807, 0.0088416416828741], [-2.489772773536409, 5.48703098651324, -0.891321892494027], [0.0138419083992418, -0.0630701153369199, 7.2506286254848895]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.179122044539181, 0.007485111351778704, -0.000535281751428446], [-2.598461272838853, 5.789007162506582, -0.6481306782058467], [0.001318745497386396, 0.15700072153554123, 6.6398323222402]], "pbc": [true, true, true], "a... | 2.427034 | 3.369303 | [
-0.07425047017152848,
0.029160698726858086,
0.10516620679218905,
-0.020265922509752576,
0.06704857927260877,
-0.052811179412440463,
0.05337247419359487,
-0.0701197687573474,
0.036161263559120915,
-0.00011047248151629841,
-0.02663555012248514,
-0.1539007373463447,
0.020677654744415106,
-0.0... | [
-0.07315166026968559,
0.02645855090011679,
0.10445669389189312,
-0.024462259843013565,
0.06500710962058887,
-0.049390781448284786,
0.05129732654786567,
-0.07150341186070344,
0.03642917086790558,
-0.0010147567426747387,
-0.025994123039193573,
-0.15336658466988987,
0.020471736048584984,
-0.0... | 1 | 1 | 2.255176 | 1.903094 | 2.172818 | 1.811502 | mattergen | mattergen_base |
mtgn_3481300_Rb1Na2Cu1O2 | Rb1 Na2 Cu1 O2 | Rb2 Na4 Cu2 O4 | I4/mmm | 139 | 0.001751 | 2026-02-01 05:12:10 | 1,064 | 1.986342 | 1.99147 | 2.03776 | 0.005129 | 0.046289 | 0.051418 | 0.051418 | -23.87172 | 0.0073 | 0.007356 | 0.007999 | -24.149452 | 0.006385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.14898201838925, -0.001081341740947, -1.7658610257760867], [-0.7493446555189562, 4.081595268432882, -1.7629052398940992], [0.0629356405670997, 0.077756570133136, 5.898392280462596]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.272828384935014, -0.0008929718790992144, -1.81821697237666], [-0.7714644315240959, 4.204201649471137, -1.8151014002417953], [-0.008491632826239829, -0.007588694921093981, 5.901088714115087]], "pbc": [true, true, true]... | 0.007552 | 0.007999 | [
-0.08332574515183962,
-0.05502838691718543,
0.07072209934418965,
-0.02696485093904589,
0.019701177386419733,
-0.07237942032024464,
-0.03520349710416656,
0.009032489068920397,
-0.025805173763488846,
0.0308742099574791,
-0.05068604309943686,
-0.1257627811181715,
0.049108396701930346,
-0.0978... | [
-0.08405384510145629,
-0.052096385409514286,
0.07181259630729173,
-0.02931655812323578,
0.025729748531412643,
-0.07286636604345137,
-0.034184001880452355,
0.004373340828522143,
-0.02648427789798759,
0.033608510183256564,
-0.05009624361621379,
-0.11982650757926942,
0.05036604392319749,
-0.0... | 0 | 0 | 0.141799 | 0.115123 | 0.104568 | 0.08076 | mattergen | mattergen_base |
mtgn_3532095_K1Cd5Sb2 | K1 Cd5 Sb2 | K2 Cd10 Sb4 | Immm | 71 | 0.006897 | 2026-02-01 05:16:54 | 1,064 | 4.647348 | 4.451591 | 4.500779 | 0.195758 | 0.049189 | 0.146569 | 0.195758 | -13.789167 | 1.668457 | 3.141315 | 3.275899 | -14.712044 | 0.008087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.312591265712367, -0.005476784521129, 1.3470114918441587], [1.4852978801059136, 6.844085555331849, 2.753692990958203], [-0.0153357341511826, 0.1061030587640563, 7.53239096115557]], "pbc": [true, true, true], "a": 4.518... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.577263888632093, 0.0019192028917041986, 1.439468381190143], [1.6633035913339123, 6.832978288813594, 2.702479960403862], [0.14315112566706273, 0.011936407342504006, 7.539389980565459]], "pbc": [true, true, true], "a": ... | 2.695224 | 3.275899 | [
0.026196390374424828,
0.021449967599293233,
0.008587157523902567,
0.014072006803729217,
0.11441697956310976,
-0.1266100272523708,
0.007737204518735271,
-0.11344673586572214,
0.04421429319296448,
-0.0555189141640013,
0.01418239956055638,
-0.17458520626524038,
0.03986412369325698,
-0.0630264... | [
0.028616864528884366,
0.023878179154753668,
0.0080093847290083,
0.002261895243091727,
0.11642650893287897,
-0.12196762919846903,
0.003169038135788168,
-0.11791636306036458,
0.04516183755602755,
-0.05482323960303392,
0.01855796396923879,
-0.18387955953495255,
0.03828091163607947,
-0.0574019... | 1 | 1 | 1.878745 | 1.470391 | 1.590164 | 1.486619 | mattergen | mattergen_base |
cd-251023-6c1c0b41614e4374a874ed843163f3ee | null | null | null | null | 0.01 | 2026-02-01 11:38:39 | null | null | null | null | null | null | null | null | null | null | null | null | -24.20265 | null | {} | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.204246699053868,0.0,0.009171179846371676],[-0.018273802365747948,8.783441165366416,-5.851744475378642],[0.0,0.0,9.54670322]],"pbc":[true,true,true],"a":5.20425478,"b":10.55424493,"c":9.54670322,"alpha":123.67247112000001,"bet... | null | null | [
0.0024024142466168687,
-0.043390441501735245,
0.0419101966156767,
-0.04724419737180491,
0.11376205833009254,
-0.036514246915976406,
0.0337993652507137,
-0.11732299729598908,
-0.038492858509141324,
-0.018425042722252157,
0.09948335779846296,
-0.1645160308742308,
0.028676112944457367,
-0.037... | null | 1 | null | 0.016473 | 0.348722 | null | null | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-71e9ee8b10a64cccb3eea64395a9abf3 | Ga2 Sb2 | Ga4 Sb4 | F-43m | 216 | 0.000053 | 2026-02-01 09:13:22 | 1,064 | 6.025926 | 6.259503 | 5.468265 | 0.233577 | 0.791238 | 0.557661 | 0.791238 | -14.736928 | 1.348623 | 1.52203 | 1.012533 | -14.941458 | 0.001893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.183378981627396, 0.0077706023969183, 1.2670345444353461], [-1.9073531151262415, 3.723711657534914, -1.2685353849315915], [-0.0027127536631549, 0.0086645559628218, 7.564221841469314]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.220019191451823,0.0,1.2733783548407123],[-1.929981178658334,3.7555245991846986,-1.2783665231203754],[0.0,0.0,7.59306406]],"pbc":[true,true,true],"a":4.40795354,"b":4.4116905299999996,"c":7.59306406,"alpha":106.84406407,"beta"... | 1.294395 | 1.52203 | [
0.027395423313549775,
0.09977196901962213,
-0.06214210651535309,
0.06129614030952027,
0.10446479894465825,
0.024627830095622597,
0.01934980636068857,
-0.05695959563343224,
0.13214595127014936,
-0.0739648128051015,
0.043760953607424394,
-0.1486317642353484,
0.062481099052893965,
-0.01974751... | [
0.029245808968133075,
0.09989433595967773,
-0.06469615341087143,
0.05946544308923913,
0.10478558076855687,
0.029328969851844477,
0.018160400420773368,
-0.05943276133565999,
0.13282139444769256,
-0.07600506076845641,
0.0432431362673486,
-0.1510045368455111,
0.06350066312685596,
-0.018908825... | 1 | 1 | 0.73582 | 0.929033 | 0.71649 | 0.915454 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4154987_CdSbI | Cd2 Sb2 I2 | Cd4 Sb4 I4 | C2/m | 12 | 0.007394 | 2026-02-01 07:20:20 | 1,064 | 3.414095 | 3.390764 | 3.562676 | 0.023331 | 0.171912 | 0.148581 | 0.171912 | -14.334532 | 0.058683 | 0.130693 | 0.090873 | -14.789581 | 0.052028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.116367461939751, 0.0009787764787596, -1.096345019675591], [-1.1818379112091346, 6.725292197867273, -4.422567933849378], [-0.0838821920150504, -0.2523799711616951, 7.957699719672381]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1859910831721665, 0.0023497005250888523, -1.1152128689869518], [-1.1947974559104777, 7.234991990897191, -4.4816128346263415], [-0.07544553343009756, -0.2230096526345855, 8.132211622578518]], "pbc": [true, true, true],... | 0.093416 | 0.130693 | [
0.10030750273367234,
0.08830514577885278,
-0.016437067067102074,
-0.0369483981752153,
0.10407996146871838,
-0.1069994180062004,
-0.09003611615242962,
-0.12191474424885812,
0.06444204590737938,
-0.11817911130964502,
0.005950363644174814,
-0.18632435452725993,
0.1285639838189475,
-0.00631689... | [
0.1053541626951588,
0.09244612810847619,
-0.01639861332998453,
-0.04705338138887394,
0.10469272252799018,
-0.0984013097234146,
-0.10178620441166437,
-0.13078717914642324,
0.06498430231018042,
-0.12198555134339628,
0.007983984142421244,
-0.20098790880581538,
0.13430709743174596,
-0.00373417... | 1 | 1 | 0.322653 | 0.577754 | 0.366269 | 0.809285 | mattergen | mattergen_base |
cd-251023-bf395bd499b44a24ad0d80c4f2125b21 | Na1 Te4 | Na2 Te8 | C2/m | 12 | 0.001639 | 2026-02-01 10:12:35 | 1,064 | 3.442768 | 4.047647 | 3.43842 | 0.604879 | 0.609227 | 0.004348 | 0.609227 | -15.051439 | 0.839615 | 0.887775 | 0.827182 | -15.011978 | 0.01939 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9324634619214374, 0.0100995011349063, -1.2106304843362468], [-0.3791890971413227, 5.491903917182768, -1.2466376015131515], [0.0667963369863382, 0.2186149786369868, 7.304910391519522]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.272995112722331,0.0,-1.2947662802362578],[-0.4568961763653346,5.2380172093079995,-1.4372505783371776],[0.0,0.0,7.5836174]],"pbc":[true,true,true],"a":4.464852400000001,"b":5.4508043100000005,"c":7.5836174,"alpha":105.28834221... | 0.851524 | 0.887775 | [
-0.08647677711512254,
0.019624481676377925,
-0.05930796083158675,
-0.003783273326461603,
0.0756813781355556,
0.1597740579612829,
0.08943301284986709,
-0.14773131722877625,
0.09118386068639442,
-0.10071238722486364,
0.18255412535767523,
-0.059426373993861324,
0.06974415535500084,
0.07318710... | [
-0.08369813229343218,
0.026051374567978014,
-0.052237016421264215,
-0.016475914433651408,
0.07377504854477078,
0.1649839984666937,
0.08154165754076771,
-0.1565524863273497,
0.08701515187812026,
-0.10121749348965789,
0.18528336397260745,
-0.07038588451987292,
0.0800247183012021,
0.079092666... | 1 | 1 | 2.033513 | 2.478213 | 2.017628 | 2.787422 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3590336_Rb1Mg2Sb2 | Rb1 Mg2 Sb2 | Rb2 Mg4 Sb4 | C2/m | 12 | 0.004114 | 2026-02-01 02:23:02 | 1,064 | 3.170212 | 3.186014 | 4.183898 | 0.015802 | 0.997884 | 1.013686 | 1.013686 | -14.425079 | 0.280975 | 0.324481 | 1.364003 | -14.548244 | 0.014488 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.577088665627887, 0.0074230872448867, -1.5639338977536177], [-0.550848496218733, 4.544175372305437, -1.564300236618069], [0.0558892248664113, 0.0621600196457026, 7.379379798003626]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.668807712141428, 0.0010844066191078468, -1.6269738605460593], [-0.5681775079573284, 4.635507974554408, -1.6269210902059736], [-0.04011718804474699, -0.04566902511696852, 7.395346691377557]], "pbc": [true, true, true],... | 0.656486 | 1.364003 | [
-0.008334357398794805,
-0.02150086903634806,
0.029051821581033487,
0.007293443954984652,
0.08553107832912951,
-0.024841229736489983,
0.013551814362788503,
-0.06448475566660652,
0.017176268834441816,
-0.0924583768095737,
0.04700211949205914,
-0.10975406177593161,
0.052112564040876164,
-0.01... | [
-0.006584055089689543,
-0.020959473494880143,
0.030555627042737232,
0.004555306416800314,
0.08586912775980457,
-0.022252616642611262,
0.011538392841249388,
-0.06555120667088996,
0.0171806974750593,
-0.09305601614238596,
0.046593634047688195,
-0.11083679164058624,
0.05211643751035577,
-0.01... | 1 | 1 | 0.258983 | 0.076885 | 0.233715 | 0.054681 | mattergen | mattergen_base |
cd-251023-b702d8344fb44d40bc1c7d74524ca035 | Na1 Ga1 Se2 | Na1 Ga1 Se2 | Pm | 6 | 0.0032 | 2026-02-01 04:20:40 | 1,064 | 2.542195 | 2.542286 | 2.520611 | 0.000092 | 0.021675 | 0.021584 | 0.021675 | -14.460622 | 0.135847 | 0.135351 | 0.019499 | -14.664833 | 0.017163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.950407033924355, 0.0006708977875826, 0.0501934640703743], [-0.0094051114368774, 3.9508671766097576, 0.0125027857279325], [0.0013821332182719, 0.0015097710245582, 6.798007804170103]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0188561780044525,0.0,0.050848107757435465],[-0.010240927714714614,4.012141496474281,0.011969272213202478],[0.0,0.0,7.00279803]],"pbc":[true,true,true],"a":4.01917784,"b":4.01217242,"c":7.00279803,"alpha":89.82907270000001,"be... | 0.096899 | 0.135847 | [
-0.009973704389069582,
0.057039624693471326,
0.037319390211941916,
0.034206252535070696,
0.023258619261347365,
-0.002879746867990394,
-0.05267316687369146,
-0.025286990027624846,
0.06248076274127633,
-0.0007205352366796685,
0.011413545968981658,
-0.1496473655516968,
0.07122497549619551,
-0... | [
-0.007795631267351604,
0.054347176773416356,
0.034481180640119,
0.0274409946405864,
0.029373423780250395,
0.001968632331805869,
-0.05626680533574555,
-0.03100946548736143,
0.060626431996316135,
-0.0013567711543018921,
0.013361611744611073,
-0.1547040175486428,
0.07630854315029895,
-0.00581... | 1 | 1 | 0.140907 | 0.070235 | 0.092385 | 0.038948 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3362445_Na1Tl1Cd2Sb2 | Na1 Tl1 Cd2 Sb2 | Na1 Tl1 Cd2 Sb2 | P-3m1 | 164 | 0.007022 | 2026-02-01 04:09:25 | 1,064 | 5.670977 | 5.670827 | 4.290825 | 0.00015 | 1.380003 | 1.380153 | 1.380153 | -14.257662 | 1.249714 | 1.248592 | 1.836512 | -14.645571 | 0.04148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8927089330714475, 0.0001201839228264, 0.000732524895849], [-2.4461710770262295, 4.237259922203006, -6.2573294181e-05], [-0.0016399359289783, -0.002435638166618, 8.069596477796846]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.097021582713687, -0.00021235930745647084, 0.0013557236258654691], [-2.5486117959432777, 4.414243617803058, 0.0003127731165910751], [-0.000671967748809094, -0.0011959494040570267, 7.867929857277742]], "pbc": [true, tru... | 1.444939 | 1.836512 | [
-0.025091434098741035,
0.011452999620023704,
0.02439634528780103,
0.01884505732769413,
0.10981291183449636,
-0.11616464070017597,
-0.0013285722255572164,
-0.07313184138366992,
0.03639703699163454,
-0.09034083054825581,
0.011877272199905274,
-0.17349919635051247,
0.035881600254942754,
-0.04... | [
-0.025371807190853746,
0.010183181399733557,
0.026821946143675095,
0.00970375006196634,
0.1106101193868622,
-0.1122447099928286,
-0.0034448963104508185,
-0.07740136626847871,
0.037244978419108093,
-0.08758196411951058,
0.014279893299588278,
-0.17811282409268636,
0.03563737310222421,
-0.037... | 1 | 1 | 1.286323 | 1.500196 | 1.21302 | 1.550858 | mattergen | mattergen_base |
mtgn_6221384_ | Rb1 Li1 Zn1 Te2 | Rb2 Li2 Zn2 Te4 | I-4m2 | 119 | 0.000002 | 2026-02-01 06:33:13 | 1,064 | 2.830482 | 2.829439 | 2.764255 | 0.001044 | 0.065184 | 0.066228 | 0.066228 | -14.568041 | 0.039128 | 0.039036 | 0.038799 | -14.779739 | 0.002474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.277725512973491, 0.0014342441782602, -1.1925319095278735], [-0.33235584803963, 4.266269704207809, -1.1909497204619541], [-0.0270743866316171, -0.0308665350431693, 8.174360685188327]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.273872637074497, 0.0008383234475722629, -1.1914288000851787], [-0.33283158310868693, 4.261305703013671, -1.1905021872188144], [0.038731125728452505, 0.03893858318437348, 8.402753484245682]], "pbc": [true, true, true],... | 0.038987 | 0.039128 | [
-0.004678953648285908,
-0.013808941130884534,
-0.0018553230733721088,
-0.07051439051239822,
0.07158872194460483,
0.01597203727269551,
0.03011932234891653,
-0.1420231402192976,
0.024640086364845857,
-0.04438150104676466,
0.07722270709624654,
-0.10595715844581981,
0.05974989797758903,
0.0142... | [
-0.0028220525928591795,
-0.014237224929460968,
-0.0009752480125381797,
-0.0745077510883176,
0.07363799217988122,
0.01709687321163692,
0.02752139695434431,
-0.14367881211795513,
0.02375359670553939,
-0.04585644733008898,
0.07662149113661787,
-0.10837489799866248,
0.06023017816776562,
0.0153... | 1 | 1 | 0.251396 | 0.009741 | 0.251197 | 0.006253 | mattergen | mattergen_base |
mtgn_2871720_Na2Cd4Sn2 | Na2 Cd4 Sn2 | Na2 Cd4 Sn2 | Pmn2_1 | 31 | 0.004854 | 2026-02-01 08:40:50 | 1,064 | 4.60703 | 4.939974 | 4.887647 | 0.332945 | 0.052327 | 0.280618 | 0.332945 | -13.906747 | 4.780076 | 3.335888 | 4.067407 | -14.914446 | 0.011661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.228170001550615, -0.0008488787304293, -0.0005978812355994], [0.0008631668278107, 6.491460149742395, 0.0133947167397774], [0.000951261294886, -0.0128387956551388, 5.628654188525863]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.352201756910147, -0.000418554841459255, -0.0005999988622299968], [0.001439434494986713, 6.613609915531622, 0.010836817613672877], [0.0009781592820946412, -0.015452992748191674, 5.6925334021381975]], "pbc": [true, true... | 4.061123 | 4.780076 | [
-0.04512758318788233,
0.03334591483651084,
0.06448135969829612,
-0.031381307589023556,
0.07224688590796881,
-0.08444416905507542,
0.0327555961919246,
-0.09119231352526835,
0.04374845645164681,
-0.010450470306614765,
-0.021580390004954306,
-0.1585086904833523,
0.024123578128518373,
-0.03543... | [
-0.04261808622974752,
0.033307109555231335,
0.06296789141414742,
-0.046749188760980595,
0.07215299731529218,
-0.0781712696824024,
0.02988065356227931,
-0.09443211135994589,
0.04457504772947302,
-0.00817534340780935,
-0.016516091710889247,
-0.16730673031612062,
0.02257172372945246,
-0.02714... | 1 | 1 | 2.063226 | 1.895766 | 1.893106 | 1.859951 | mattergen | mattergen_base |
cd-251023-5f3d9b8756c547d1a5b72db48a8b369f | Rb1 Ba1 Hg2 Sb2 | Rb1 Ba1 Hg2 Sb2 | P-3m1 | 164 | 0.000025 | 2026-02-01 11:04:25 | 1,064 | 4.272076 | 4.268395 | 3.042908 | 0.003682 | 1.225487 | 1.229168 | 1.229168 | -14.551431 | 0.810578 | 0.80467 | 0.387672 | -15.012285 | 0.058301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.088433147652564, -0.0070070244134817, -0.0019561555806286], [-2.5386201821173318, 4.4099136883552355, 0.0004421871359293], [0.0020532172620327, -0.0034798427681899, 9.674511151307088]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.019958453488422,0.0,-0.0033330594847542304],[-2.498469695318782,4.354775510930332,0.0028826229971332298],[0.0,0.0,10.40274052]],"pbc":[true,true,true],"a":5.01995956,"b":5.02060045,"c":10.40274052,"alpha":89.96710311,"beta":9... | 0.66764 | 0.810578 | [
0.08705877841565014,
-0.027704432968114538,
0.052638976518408494,
-0.015188364666433057,
0.12978337883191018,
-0.11262745974516469,
0.07314872929109323,
-0.12180938751149573,
0.008517062890748264,
-0.0799601457960908,
-0.034618073876996926,
-0.1718312807693724,
0.007737797864674726,
-0.008... | [
0.08591538190378593,
-0.030894024061263226,
0.052044819906937656,
-0.015021374385210026,
0.12591971258114845,
-0.11037485830312897,
0.06619327821487364,
-0.12066706773840247,
0.007549916447930805,
-0.0795681105025598,
-0.03147991971172546,
-0.17328308368693904,
0.00845258287951962,
-0.0007... | 1 | 1 | 2.093628 | 1.097124 | 1.958538 | 1.0108 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_580624_K1Li1Hg1Se2 | K1 Li1 Hg1 Se2 | K2 Li2 Hg2 Se4 | I-4m2 | 119 | 0.000001 | 2026-02-01 03:46:42 | 1,064 | 2.744179 | 2.741027 | 2.859457 | 0.003152 | 0.118431 | 0.115279 | 0.118431 | -14.440064 | 0.172966 | 0.171542 | 0.220899 | -14.62428 | 0.002301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.120698587744176, -0.0007898662177891, -1.1931948084452009], [-0.3455530291385385, 4.104514897395569, -1.1938383466482279], [0.0080734741302039, 0.0065408293829528, 7.720439752063069]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.144973869799927, -0.0006387394129393779, -1.200861393411597], [-0.34734915277084266, 4.12925933555696, -1.2012179219899366], [0.021653946336731383, 0.021857669262373414, 7.8167597395429995]], "pbc": [true, true, true]... | 0.188469 | 0.220899 | [
0.06510300098643892,
0.04117371987003663,
0.05723887423253381,
-0.022140922725339407,
0.05411552698739057,
-0.05674415768358354,
-0.04805416272151789,
-0.09252106116454153,
0.015937597179921135,
-0.027941598885365165,
-0.0260704859190027,
-0.17999043859219063,
0.04995896062205156,
0.034175... | [
0.06667712537218072,
0.04394046119955474,
0.05782005150796189,
-0.025109315791783392,
0.05884810977763365,
-0.053790617428287744,
-0.05128452709439131,
-0.09586718520064774,
0.015630944695501553,
-0.03103295905975324,
-0.026175957009690547,
-0.18310172035442945,
0.052763999255520756,
0.035... | 1 | 1 | 0.457527 | 0.144363 | 0.507106 | 0.163941 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_746626_Rb1Tl2Sb2 | Rb1 Tl2 Sb2 | Rb2 Tl4 Sb4 | I4/mmm | 139 | 0.001919 | 2026-02-01 07:29:35 | 1,064 | 4.239269 | 4.191258 | 3.745748 | 0.048011 | 0.445511 | 0.493521 | 0.493521 | -14.555635 | 1.15685 | 1.150585 | 1.152747 | -14.811951 | 0.001442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.033825200461553, -0.014551483236348, -1.9402636257502246], [-0.753696408971218, 4.992583895579192, -1.9503908228525324], [-0.0109966851668363, -0.0178665100673468, 7.486317758210809]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.105878662489315, -0.005060449618575916, -1.9598711160353681], [-0.7570384228801926, 5.076781919827351, -1.9758251785346521], [-0.02547812614815267, -0.043317944537577036, 7.524814510666052]], "pbc": [true, true, true]... | 1.153394 | 1.15685 | [
-0.023038829965669295,
-0.01678724895134889,
-0.006059942236291143,
-0.006111196104984046,
0.1302530388730398,
-0.1553350529525806,
-0.008102465984115202,
-0.0692908953896449,
0.01778681681099979,
-0.13376923317968556,
0.034671907484101185,
-0.17605534771088774,
0.03145453282558597,
-0.035... | [
-0.0210858289220478,
-0.01655347994573999,
-0.006973201345231444,
-0.010610952037112287,
0.1315786769448521,
-0.15268412146546717,
-0.008618408832311367,
-0.07135254451046195,
0.0163211310496353,
-0.13383277219771722,
0.03595339981964678,
-0.17923128633859164,
0.033775564824103516,
-0.0318... | 1 | 1 | 2.084919 | 1.313282 | 2.00543 | 1.271299 | mattergen | mattergen_base finetuned on dn (NOEMD) |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.