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_575030_Hg2Se1I2 | Hg2 Se1 I2 | Hg4 Se2 I4 | I-4m2 | 119 | -0.000127 | 2026-01-30 03:37:13 | 1,064 | 3.127646 | 3.157084 | 3.067319 | 0.029438 | 0.089765 | 0.060327 | 0.089765 | -8.154114 | 0.621186 | 0.607602 | 0.206271 | -8.505773 | 0.049049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.27988879912394, -0.0014317106175036, -0.9298372494397903], [-0.2131549067675729, 4.275468403701501, -0.9265261033551769], [-0.057148318650019, -0.0515644203728257, 10.045050628878146]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.357090073992359, 0.005460239825687684, -0.946301781837504], [-0.20993430843484512, 4.352127408130821, -0.942583965438468], [0.07846630652667677, 0.08572444557155877, 10.816502781087124]], "pbc": [true, true, true], "a... | 0.478353 | 0.621186 | [
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0.06143677930... | [
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0.066950322... | 1 | 1 | 0.125715 | 0.166677 | 0.136558 | 0.267641 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_4123469_RbI | Rb1 I1 | Rb4 I4 | Fm-3m | 225 | 0.000012 | 2026-01-29 18:27:10 | 1,064 | 1.764004 | 1.764004 | 1.764004 | 0 | 0 | 0 | 0 | -5.486343 | 0.002948 | 0.002948 | 0.002948 | -5.483747 | 0.000095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.559288339327762, -0.0012754814074531, 2.6378753550165763], [1.5203261737988938, 4.299099296451781, 2.637013434248062], [-0.0016682602277996, 6.1161813782e-06, 5.266222116441208]], "pbc": [true, true, true], "a": 5.267... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582205772399902, 0.0, 2.6531131267547607], [1.5297392147244866, 4.3210995587184735, 2.6512749195098873], [0.0, 0.0, 5.293745040893555]], "pbc": [true, true, true], "a": 5.29486723194958, "b": 5.295400094444709, "c": 5... | 0.002948 | 0.002948 | [
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-0.0192... | 1 | 1 | 0.03317 | 0.107944 | 0.017343 | 0.106191 | mattergen | mattergen_base |
cd-251023-8de4daedf1b64b55be157fd8e58d94b5 | Rb2 Hg1 Sb1 | Rb4 Hg2 Sb2 | Amm2 | 38 | 0.008107 | 2026-01-29 22:08:03 | 1,064 | 2.628379 | 2.421988 | 2.862758 | 0.206392 | 0.44077 | 0.234379 | 0.44077 | -7.417934 | 1.740597 | 0.367322 | 0.625289 | -7.801953 | 0.028235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9635980573129475, 0.0015934019123014, -0.0222473635103498], [0.0087635042444034, 5.229918631606525, 2.1397209722759736], [-0.0029147690219316, 0.1857830832725454, 7.001556430963077]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.238925639059554,0.0,-0.02053643074971317],[0.007950612877678325,5.023327823006949,2.046571550279527],[0.0,0.0,7.13397189]],"pbc":[true,true,true],"a":5.23896589,"b":5.42423642,"c":7.13397189,"alpha":67.83338006,"beta":90.2245... | 0.911069 | 1.740597 | [
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-0.05760... | 1 | 1 | 0.879167 | 0.980427 | 0.844949 | 0.933597 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6104316_ | Mg1 Te1 | Mg4 Te4 | F-43m | 216 | 0.00003 | 2026-01-29 19:48:34 | 1,064 | 2.52815 | 2.528486 | 2.527794 | 0.000336 | 0.000692 | 0.000356 | 0.000692 | -6.392274 | 0.011965 | 0.011944 | 0.011967 | -6.427267 | 0.000531 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9388973261317792, 0.0042893016228202, 2.258669203184264], [1.3113661320772625, 3.715517484825802, 2.2580781727120676], [0.0069460632690759, 0.0046619917074939, 4.540891263128844]], "pbc": [true, true, true], "a": 4.54... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.995367604815858, 0.0015963861823150931, 2.287257514465543], [1.3274370485264202, 3.7695717588203514, 2.286886315313203], [0.0030010214649813763, 0.0021439872401501684, 4.605419188106522]], "pbc": [true, true, true], "... | 0.011959 | 0.011967 | [
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0.053848... | 1 | 1 | 0.052251 | -0.052524 | 0.052456 | -0.052564 | mattergen | mattergen_base |
cd-251023-3d068d526ea24ffab466b1e84d699f81 | Zn1 Cd1 Te2 | Zn1 Cd1 Te2 | P-4m2 | 115 | 0.001881 | 2026-01-30 16:31:53 | 1,064 | 2.851715 | 2.849383 | 2.701273 | 0.002331 | 0.148111 | 0.150442 | 0.150442 | -9.927079 | 0.189675 | 0.193094 | 0.324458 | -10.270056 | 0.003233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448805775092026, 0.0010560054050739, 0.0145411258281253], [-0.0026035055442364, 4.451531572557654, 0.012426068538959], [-0.0130125338576454, -0.0140586030676826, 6.373113972418407]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.50557837627865,0.0,0.023934845101837743],[-0.0037174916881723354,4.51603565049284,0.02254602377430341],[0.0,0.0,6.45627829]],"pbc":[true,true,true],"a":4.50564195,"b":4.51609346,"c":6.45627829,"alpha":89.71395690000001,"beta"... | 0.235743 | 0.324458 | [
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0.0275998... | 1 | 1 | -0.005283 | 0.196962 | 0.020741 | 0.216468 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_746550_Na1Sn1Sb1 | Na1 Sn1 Sb1 | Na3 Sn3 Sb3 | R3m | 160 | 0.005782 | 2026-01-30 15:00:42 | 1,064 | 4.81975 | 4.952689 | 3.828884 | 0.132939 | 1.123805 | 0.990866 | 1.123805 | -9.911915 | 1.136304 | 1.222427 | 0.706577 | -10.030729 | 0.008221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058011025779775, -0.0028031671954829, 1.3834169369724676], [1.7931420545353907, 3.6398294175629844, 1.3838856565125084], [0.0270177711032974, 0.0178881585020029, 6.547022840674337]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.078577540249781, -0.0012534161461117668, 1.390706661819328], [1.8036501700135643, 3.6579395060349227, 1.3911243537661317], [-0.03734169755409421, -0.022244865663999372, 6.7707665863151485]], "pbc": [true, true, true],... | 1.021769 | 1.222427 | [
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0.016... | 1 | 1 | 1.035816 | 3.006492 | 0.957497 | 2.986179 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_4022545_TlI | Tl1 I1 | Tl4 I4 | Fm-3m | 225 | 0.000021 | 2026-01-29 18:40:51 | 1,064 | 2.531546 | 2.533225 | 2.531764 | 0.001678 | 0.001461 | 0.000217 | 0.001678 | -5.132947 | 0.01503 | 0.01506 | 0.015049 | -5.237248 | 0.000241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.321651623349331, -0.0020515471647921, 2.496536163940856], [1.4429725852245794, 4.080766941597139, 2.4966089426694067], [-0.0014162337475706, 0.0007711485310228, 4.993915613594819]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3639726638793945, 0.0, 2.5218884944915776], [1.4599036479756937, 4.1215803496248515, 2.520501852035522], [0.0, 0.0, 5.042153835296631]], "pbc": [true, true, true], "a": 5.040255845662561, "b": 5.046946881620704, "c": ... | 0.015046 | 0.01506 | [
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0.0074010... | 1 | 1 | 0.008755 | 0.096053 | -0.000335 | 0.098907 | mattergen | mattergen_base |
cd-251023-3f3c397b17e14abdb28a65affe3054e8 | Rb3 Te1 | Rb6 Te2 | Amm2 | 38 | 0.009678 | 2026-01-30 06:16:14 | 1,064 | 2.079045 | 2.144224 | 3.394318 | 0.065179 | 1.250094 | 1.315273 | 1.315273 | -8.459222 | 0.217095 | 0.317644 | 1.215811 | -8.820518 | 0.005693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.00606458358312, 0.0059215756175184, 0.0023973200220139], [-0.0049543719076253, 5.233184002328839, -1.405106505432725], [-0.0107984538243989, -0.0863829140584876, 10.101066993417327]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.916344902889705,0.0,0.007856266149734567],[-0.01260558850180635,5.2947670930684865,-1.4221211167210963],[0.0,0.0,10.54841107]],"pbc":[true,true,true],"a":4.91635118,"b":5.48243978,"c":10.54841107,"alpha":105.03420612,"beta":8... | 0.583517 | 1.215811 | [
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mtgn_6163809_ | Na1 Li1 In1 Sn1 | Na1 Li1 In1 Sn1 | P4mm | 99 | 0.007474 | 2026-01-30 19:09:45 | 1,064 | 1.899524 | 1.899326 | 3.456414 | 0.000198 | 1.557088 | 1.55689 | 1.557088 | -10.48778 | 5.421069 | 5.423582 | 0.331051 | -10.814157 | 0.009718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.376121081042521, 0.0006533802702358, 0.0006561878680189], [-0.0003086177900459, 3.3755645268052663, 0.0010643717936354], [-0.0024152226619159, -0.0022010215487023, 7.897006406566371]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3573165611466034, 0.0002721768397978179, 0.001196924336807454], [-0.0006842654088835366, 3.3563000783399968, 0.0013519455453462252], [-0.0012114254072119212, -0.001699973088889569, 8.437110280186868]], "pbc": [true, t... | 3.725234 | 5.423582 | [
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cd-251023-833a611227524681b632b181fdd15f1a | Na1 Sn2 Hg1 | Na1 Sn2 Hg1 | P-1 | 2 | 0.007674 | 2026-01-30 15:05:10 | 1,064 | 4.47806 | 3.553567 | 4.743614 | 0.924493 | 1.190046 | 0.265554 | 1.190046 | -9.510801 | 7.464605 | 4.004216 | 3.006505 | -10.038894 | 0.016459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5557452173705935, 0.0196592888669753, -0.9623147247643621], [-0.5515866400998136, 4.7749403409126945, -1.961446627197892], [-0.0882882984961315, 0.0233681023011608, 6.179904594242225]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4764894004385902,0.0,-0.9803239326177496],[-0.6018305194247353,4.875245998461611,-2.137584275218934],[0.0,0.0,6.64120746]],"pbc":[true,true,true],"a":3.612065,"b":5.3571905,"c":6.64120746,"alpha":113.51643977,"beta":105.74774... | 4.825108 | 7.464605 | [
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0.05268490... | 1 | 1 | 1.695452 | 3.933166 | 1.645035 | 4.017718 | crystal-diffusers | test_08-25_11-04/epoch=04-step=0080.ckpt |
mtgn_4082222_LiCdSn | Li1 Cd1 Sn1 | Li2 Cd2 Sn2 | Imm2 | 44 | 0.006577 | 2026-01-29 21:18:09 | 1,064 | 4.949041 | 5.116744 | 6.415945 | 0.167703 | 1.299201 | 1.466904 | 1.466904 | -7.039816 | 4.398023 | 2.4288 | 2.880565 | -7.395169 | 0.022351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2792069900315393, 0.0074433666614543, -1.333177904267263], [-0.6641392276153493, 3.869000013221446, -1.636165735575145], [0.2084291977032641, -0.1684776034201733, 5.061267377546207]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1283586890084036, -0.00497875172578451, -1.293696956098441], [-0.6719467064644787, 3.899580856311448, -1.6445300307401294], [0.3802897321888473, -0.03255803817114002, 5.351969876143808]], "pbc": [true, true, true], "a... | 3.235796 | 4.398023 | [
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0.0... | 1 | 1 | 0.87453 | 1.900539 | 0.826588 | 1.757089 | mattergen | mattergen_base |
mtgn_6218471_ | Ag1 Hg1 Te2 | Ag2 Hg2 Te4 | C2/m | 12 | 0.007409 | 2026-01-30 12:20:12 | 1,064 | 4.443961 | 3.331403 | 5.245875 | 1.112558 | 1.914472 | 0.801914 | 1.914472 | -9.273654 | 2.530985 | 2.88242 | 2.64301 | -9.684905 | 0.074678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.237890800997844, -0.0438030488433133, -1.2231176696124952], [-2.0209087441693177, 3.628267430238073, -0.0044567998144253], [0.0555929158959344, 0.0461207446230724, 7.0860053121027935]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.685040919337095, 0.3028017874494394, -1.206260722367208], [-1.9376680623072093, 3.502818392355955, -0.006576044786654482], [0.21573351949914385, 0.13130943622228605, 7.5317661320930895]], "pbc": [true, true, true], "a... | 2.685472 | 2.88242 | [
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0.0689366... | 1 | 1 | 0.437156 | 0.499634 | 0.566849 | 0.966061 | mattergen | mattergen_base |
mtgn_1292005_Ag1I1 | Ag1 I1 | Ag4 I4 | F-43m | 216 | 0.000004 | 2026-01-29 18:45:22 | 1,064 | 2.588169 | 2.58976 | 2.587516 | 0.001591 | 0.002244 | 0.000653 | 0.002244 | -4.769975 | 0.098583 | 0.099276 | 0.099188 | -4.898869 | 0.000106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.978718639902566, 4.18544167415e-05, 2.2924003096741172], [1.3242791803982348, 3.7527354983287204, 2.291582200168969], [-0.0022662967136921, -0.001464812309432, 4.592049534907623]], "pbc": [true, true, true], "a": 4.59... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.063467959453468, -0.00016309027537906725, 2.3412540923168352], [1.3523509299400722, 3.8324024780450037, 2.340318087711749], [-0.0014821696414378917, -0.0010304032904055564, 4.688467138129648]], "pbc": [true, true, tru... | 0.099016 | 0.099276 | [
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0.0778211375... | 1 | 1 | 0.052919 | 0.085822 | 0.029753 | 0.098761 | mattergen | mattergen_base |
cd-251023-e3d543676c0b4c5fa572948ba40e9831 | Cs1 Ge1 Sb1 | Cs1 Ge1 Sb1 | P3m1 | 156 | 0.00836 | 2026-01-30 16:50:58 | 1,064 | 4.569857 | 4.567727 | 2.926717 | 0.00213 | 1.64101 | 1.643139 | 1.643139 | -10.226435 | 1.033194 | 1.042608 | 0.628947 | -10.31148 | 0.006379 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.305890989194792, -0.0087020844195041, -0.0037577228332761], [-2.148334612934938, 3.732919896137971, 0.0016531656078256], [0.0143567588685283, -4.74522584646e-05, 6.773138554007063]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.357245306661767,0.0,-0.013006833999260977],[-2.166331208035077,3.772419343030877,0.00627029622494128],[0.0,0.0,6.78937205]],"pbc":[true,true,true],"a":4.35726472,"b":4.35019286,"c":6.78937205,"alpha":89.91741478000002,"beta":... | 0.901583 | 1.042608 | [
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-0.03... | 1 | 1 | 0.753799 | 0.600224 | 0.72837 | 0.592088 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4124669_LiSb | Li1 Sb1 | Li1 Sb1 | P4/mmm | 123 | 0.00816 | 2026-01-29 20:36:32 | 1,064 | 0.874046 | 0.8737 | 2.591709 | 0.000346 | 1.718009 | 1.717663 | 1.718009 | -6.826492 | 7.38165 | 7.378506 | 0.012501 | -6.839766 | 0.000217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.176173373498169, 1.69014265343e-05, 0.0001676712778837], [-6.47835119661e-05, 3.1764944003237225, 0.000396246349785], [-0.0009347280711084, 0.0001573533152152, 4.122593959913585]], "pbc": [true, true, true], "a": 3.17... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.183749776012318, 2.1893249011505272e-05, 0.0008213165622208547], [-5.919024502066969e-05, 3.1841433200522866, 0.00026085105875777505], [-0.00013149996424821538, -4.2036481657390705e-05, 4.283611698212649]], "pbc": [tr... | 4.924219 | 7.38165 | [
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0.04413383... | 1 | 1 | 0.47148 | 1.978515 | 0.441977 | 2.061478 | mattergen | mattergen_base |
mtgn_3493802_Tl2I2 | Tl2 I2 | Tl4 I4 | Cmcm | 63 | 0.005442 | 2026-01-30 17:16:36 | 1,064 | 2.562722 | 2.679745 | 2.59362 | 0.117023 | 0.086125 | 0.030897 | 0.117023 | -10.174157 | 0.015686 | 0.018248 | 0.016251 | -10.387585 | 0.003663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439859261699816, -0.000506779340612, -1.5611783957124197], [-0.0027062340894107, 5.3744136453625595, -0.0020098113333119], [-0.0141138551788224, -0.0004410750622902, 7.044979890744611]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338123685038973, 0.0005094964788713622, -1.52820936069636], [-0.0008567075661999747, 5.448248720279868, -0.0004300086236406981], [0.06112151999060928, 0.0016619460102557124, 7.109249883094859]], "pbc": [true, true, tr... | 0.016729 | 0.018248 | [
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0.009078... | 1 | 1 | 0.017116 | 0.096595 | 0.014673 | 0.098341 | mattergen | mattergen_base |
mtgn_584764_Hg2Te1Se1 | Hg2 Te1 Se1 | Hg2 Te1 Se1 | P-4m2 | 115 | 0.000798 | 2026-01-29 23:23:45 | 1,064 | 3.389662 | 3.377014 | 3.190102 | 0.012649 | 0.186911 | 0.19956 | 0.19956 | -7.656454 | 1.154864 | 1.141719 | 0.823014 | -7.935204 | 0.000896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504525285184994, -0.0009741280829852, 0.0015087211431962], [0.0037459544276363, 4.501314047647215, 0.0013224965065389], [-0.0011504999533886, -0.0012734483105661, 6.3508515061709465]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.576860281513655, -0.00015691489331899522, 0.0021623456264234513], [0.004638089768897725, 4.5687967454448595, 0.0019103503725094732], [-0.000287433544156405, -0.0005023823995423901, 6.477745163094965]], "pbc": [true, t... | 1.039866 | 1.154864 | [
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0.0536... | 1 | 1 | 0.376416 | 0.822691 | 0.399046 | 1.028736 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_1063680_Ba1Se1 | Ba1 Se1 | Ba4 Se4 | Fm-3m | 225 | 0.000009 | 2026-01-30 11:18:12 | 1,064 | 2.488736 | 2.488917 | 2.488415 | 0.000181 | 0.000502 | 0.000321 | 0.000502 | -9.499072 | 0.014405 | 0.014404 | 0.014407 | -9.504764 | 0.000168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.060628906678322, 0.0051234429242471, 2.339506210050653], [1.3503133631217175, 3.8328895627686963, 2.3349021652816586], [0.0008807012138048, 0.0059388990432227, 4.685851318884225]], "pbc": [true, true, true], "a": 4.68... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0960775233619096, 0.00307278487541028, 2.358122985753896], [1.3607939727402694, 3.866639671246954, 2.3523177812047416], [-0.00030530596301511255, 0.0037259342618910208, 4.725210768700471]], "pbc": [true, true, true], ... | 0.014405 | 0.014407 | [
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0.04... | 1 | 1 | 0.112543 | 0.120251 | 0.123722 | 0.113761 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-baa28c9a0d094ce9a7b9f9bd0f9a37bd | Cs1 K2 Sb1 | Cs3 K6 Sb3 | R3m | 160 | 0.003737 | 2026-01-30 05:21:30 | 1,064 | 2.800572 | 2.754776 | 3.017252 | 0.045796 | 0.262476 | 0.216679 | 0.262476 | -8.46716 | 0.617338 | 0.57384 | 0.797 | -8.720335 | 0.06381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.546367023592228, -0.0010540636999552, 2.3566775916201768], [2.2746066249152834, 5.062595036796995, 2.357005927064166], [0.1633622614030102, 0.1005132067881804, 7.3467596474529255]], "pbc": [true, true, true], "a": 6.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.4598862336203435,0.0,2.31234900028557],[2.2385033662900087,4.975003346391046,2.3163915223083067],[0.0,0.0,7.58964048]],"pbc":[true,true,true],"a":5.92936047,"b":5.92682253,"c":7.58964048,"alpha":66.99372522,"beta":67.04656661... | 0.662726 | 0.797 | [
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-0... | 1 | 1 | 0.29555 | 0.595398 | 0.290737 | 0.588954 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-676d4daf0e4f4099a30a9f834db6dcdc | Cd2 Te1 Se1 | Cd2 Te1 Se1 | P-4m2 | 115 | 0.002532 | 2026-01-30 17:53:30 | 1,064 | 2.927153 | 2.927601 | 2.771666 | 0.000448 | 0.155934 | 0.155487 | 0.155934 | -10.226622 | 0.154997 | 0.155708 | 0.11015 | -10.570483 | 0.001904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.480966653450618, 0.0013518799246201, 0.0200193020172689], [-0.0046739829067545, 4.4794898124214315, -0.0048429242992051], [-0.0172995560870366, 0.0010618760476795, 6.3115998629993735]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.538765258147162,0.0,0.03286450298881531],[-0.0061118330796711045,4.531238255184417,-0.005722074866610965],[0.0,0.0,6.43988583]],"pbc":[true,true,true],"a":4.53888424,"b":4.531245990000001,"c":6.43988583,"alpha":90.07235335,"b... | 0.140285 | 0.155708 | [
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-0.0011940... | 1 | 1 | 0.119372 | 0.260456 | 0.130514 | 0.275913 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4000549_KSrHgSb | K1 Sr1 Hg1 Sb1 | K4 Sr4 Hg4 Sb4 | F-43m | 216 | 0.002922 | 2026-01-30 13:04:39 | 1,064 | 5.800058 | 5.800867 | 5.806074 | 0.000808 | 0.005207 | 0.006015 | 0.006015 | -9.538425 | 0.760182 | 0.760955 | 0.76674 | -9.745665 | 0.000445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.939859179086044, -0.0003729204510569, 2.850077421066637], [1.647304183664995, 4.65776355283036, 2.8504475980288126], [0.0003744200689991, 0.0008595061194312, 5.704451826886062]], "pbc": [true, true, true], "a": 5.7030... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.997755268772272, -2.6155265366920505e-05, 2.8825646418075226], [1.6672227667760993, 4.71164040203412, 2.8824522487403326], [0.00018759219046987416, 0.00013817801204334983, 5.769806556123701]], "pbc": [true, true, true... | 0.762626 | 0.76674 | [
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0.0... | 1 | 1 | 1.772066 | 0.662094 | 1.640647 | 0.639122 | mattergen | mattergen_base |
mtgn_3475032_K1Sn1Sb1 | K1 Sn1 Sb1 | K3 Sn3 Sb3 | R3m | 160 | 0.004786 | 2026-01-30 15:58:31 | 1,064 | 4.299022 | 4.378147 | 3.580558 | 0.079125 | 0.79759 | 0.718465 | 0.79759 | -10.012322 | 0.937492 | 0.929126 | 0.787587 | -10.184745 | 0.006901 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.181531336135681, 0.0008953484076735, 1.3952195216110324], [1.8564291755269036, 3.7454086373990134, 1.39545381381415], [-0.0403106804947913, -0.0279188110681684, 7.088681616805275]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2153287939497135, 0.000681743525787161, 1.4042872879776576], [1.8711881118473364, 3.777967397480646, 1.4046642870489066], [-0.0434104677999975, -0.02961892613042915, 7.143060020299954]], "pbc": [true, true, true], "a"... | 0.884735 | 0.937492 | [
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0.0221538... | 1 | 1 | 0.957838 | 1.651827 | 0.922224 | 1.661865 | mattergen | mattergen_base |
mtgn_745569_K1Rb1Tl1Sb1 | K1 Rb1 Tl1 Sb1 | K3 Rb3 Tl3 Sb3 | R3m | 160 | 0.007432 | 2026-01-30 12:26:00 | 1,064 | 3.499345 | 3.560823 | 2.930591 | 0.061478 | 0.630233 | 0.568755 | 0.630233 | -9.377802 | 1.558306 | 1.620482 | 1.025066 | -9.724827 | 0.044028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.012873522076182, 0.0045461145780254, -2.01723563937717], [-2.907234282281368, 4.5454811065404765, -0.0349360021355722], [0.0069830030322667, 0.046981165356796, 7.268361059586992]], "pbc": [true, true, true], "a": 5.40... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.178165581972529, 0.003133632543098822, -2.081640626203477], [-3.0049091974715423, 4.695967873568961, -0.03703587815960213], [-0.061634857445122225, 0.0017041488175681698, 7.329013675753034]], "pbc": [true, true, true]... | 1.401285 | 1.620482 | [
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cd-251116-a805df99266e4eecbc5b9e88a79c1249 | Na1 Hg1 As1 | Na1 Hg1 As1 | P-6m2 | 187 | 0.008241 | 2026-01-29 20:55:39 | 1,064 | 5.299268 | 5.141032 | 2.672537 | 0.158236 | 2.468495 | 2.62673 | 2.62673 | -6.766579 | 2.288392 | 1.211119 | 0.204094 | -6.958808 | 0.010181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4898741746690565, 0.0047159017154241, 0.0208467780768342], [-2.209045117282495, 3.908959349147481, -0.0318066430728061], [0.005295369552432, -0.0116958348127435, 4.501626004707518]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.551293905311126,0.0,0.015388361400902068],[-2.243434752471435,3.9758981062336423,-0.01883198141519528],[0.0,0.0,4.46861899]],"pbc":[true,true,true],"a":4.55131992,"b":4.56520754,"c":4.46861899,"alpha":90.23635204,"beta":89.80... | 1.234535 | 2.288392 | [
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0.01544... | 1 | 6 | 2.631979 | 0.930053 | 2.725376 | 0.944463 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_6242682_ | K2 Tl1 As1 | K4 Tl2 As2 | Amm2 | 38 | 0.003011 | 2026-01-30 17:36:31 | 1,064 | 4.933101 | 2.419202 | 2.249123 | 2.513899 | 0.170079 | 2.683979 | 2.683979 | -10.140644 | 2.60094 | 1.12287 | 0.536053 | -10.454502 | 0.012744 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4257917491046825, -0.0047178560789948, -0.0016692600939746], [0.0050389393598154, 6.3825213207132006, -2.614739442200504], [0.0019163102347945, -0.0088159970931282, 5.227339595361191]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.547428293406171, -0.0034982629148191504, -0.0016475845219424327], [0.006942456979719425, 6.353128933829553, -2.5406533902910673], [0.0019294059242012825, -0.005051780567540674, 5.088179209344862]], "pbc": [true, true,... | 1.419955 | 2.60094 | [
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mtgn_3593411_K1Be1As1 | K1 Be1 As1 | K1 Be1 As1 | P-6m2 | 187 | 0.006166 | 2026-01-30 18:13:25 | 1,064 | 3.087318 | 3.086825 | 2.409031 | 0.000493 | 0.677794 | 0.678287 | 0.678287 | -10.643965 | 0.186634 | 0.186243 | 0.011436 | -10.66108 | 0.000197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.868589279270458, 0.0039795234118024, 0.0029749120279005], [-1.937708268787053, 3.348245055199391, -0.0014920498942795], [-0.0027397839287841, -0.0006239891797214, 5.2398985656933625]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8913009014176847, 0.004016913680680257, 0.003097821521153118], [-1.949071257628371, 3.366942859179774, -0.0013102021499122249], [-0.0026992489941923296, -0.0002462975667334634, 5.382937369551144]], "pbc": [true, true,... | 0.128105 | 0.186634 | [
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0.01346961... | 1 | 1 | 0.309884 | 0.218323 | 0.315574 | 0.20656 | mattergen | mattergen_base |
mtgn_6130069_ | Zn1 Cd1 Sb1 I1 | Zn3 Cd3 Sb3 I3 | R3m | 160 | 0.009876 | 2026-01-30 04:25:27 | 1,064 | 1.815467 | 1.799832 | 3.030742 | 0.015635 | 1.23091 | 1.215275 | 1.23091 | -8.38179 | 2.318797 | 2.41342 | 0.196206 | -8.630838 | 0.045762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.331530175199843, -0.0011074554668491, 1.2083506455385766], [1.9996394478995423, 3.843753304772185, 1.205037544102711], [0.0726990590140793, 0.0418791530203514, 8.117869266033324]], "pbc": [true, true, true], "a": 4.49... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.349829762261955, 5.807035705444589e-05, 1.2135935395390176], [2.0096858462931517, 3.8615101635462525, 1.2082513565180295], [-0.14629611536124543, -0.09471858142788199, 8.940834764087368]], "pbc": [true, true, true], "... | 1.642808 | 2.41342 | [
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cd-251023-530a6dc1696b45fd9bc911d047177cd5 | K2 Na1 Sb1 | K6 Na3 Sb3 | R3m | 160 | 0.008709 | 2026-01-30 09:59:51 | 1,064 | 3.004591 | 3.010578 | 3.05726 | 0.005987 | 0.046683 | 0.052669 | 0.052669 | -9.130422 | 0.132913 | 0.137399 | 0.150134 | -9.271759 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.617635569636719, -0.0019689908465175, -0.0009746807335709], [-2.8078138152163854, 4.3715935748812935, -2.1397462069165867], [0.0017185658603696, -0.753566842418273, 5.842730421585841]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.487894702174439,0.0,-0.004239862158488114],[-2.740207333695703,4.276487983924794,-2.087490425280035],[0.0,0.0,7.21394981]],"pbc":[true,true,true],"a":5.487896340000001,"b":5.49132971,"c":7.21394981,"alpha":112.34253928,"beta"... | 0.140149 | 0.150134 | [
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-0.03580... | 1 | 1 | 0.871207 | 0.905626 | 0.453153 | 0.600239 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-f5c07cf872a84741a242f3ce79d3b657 | Cd2 Sb2 | Cd2 Sb2 | P1 | 1 | 0.003163 | 2026-01-30 15:25:43 | 1,064 | 4.991056 | 5.2091 | 6.878627 | 0.218044 | 1.669527 | 1.887571 | 1.887571 | -9.753455 | 1.45902 | 2.127844 | 3.117628 | -10.022243 | 0.0957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.86938503458243, -0.1711899721412597, 0.2223280959131674], [-2.3402444953412695, 3.9063173570438203, -1.8270339581418766], [-0.2341486401269075, -0.4197477084301537, 6.763711088941298]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.902672502202769,0.0,0.40593116537533913],[-2.2863756222805587,3.8405384337432222,-1.770527788682941],[0.0,0.0,7.18124222]],"pbc":[true,true,true],"a":4.91944893,"b":4.80749598,"c":7.18124222,"alpha":111.60987647999998,"beta":... | 2.234831 | 3.117628 | [
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-0.0464... | 1 | 1 | 1.996309 | 1.72189 | 1.830256 | 1.97476 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6165767_ | Se2 I2 | Se2 I2 | P-1 | 2 | -0.000207 | 2026-01-30 15:27:34 | 1,064 | 2.971233 | 4.242496 | 2.579428 | 1.271263 | 1.663067 | 0.391804 | 1.663067 | -10.058753 | 0.187414 | 0.211114 | 2.579254 | -10.12645 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394290279181548, -0.2122598262604818, 1.267935756474116], [1.65386178520097, 5.5216258414608665, 1.8552748007250972], [-0.0341892184871029, 0.0117455091597122, 6.5454109847381154]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.930123010934609, -0.026142982391255124, 1.2663078700432508], [2.118091246072179, 5.7389997082869115, 1.7681562963459676], [-0.015427761982874086, -0.0679842840761621, 6.4451782761028475]], "pbc": [true, true, true], "... | 0.992594 | 2.579254 | [
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0.074322... | 1 | 1 | 0.577182 | 0.11083 | 0.769411 | 0.1763 | mattergen | mattergen_base |
mtgn_1043818_Te1Pb1 | Te1 Pb1 | Te4 Pb4 | Fm-3m | 225 | 0.000004 | 2026-01-29 21:59:05 | 1,064 | 6.452805 | 6.44967 | 6.444936 | 0.003135 | 0.004734 | 0.007869 | 0.007869 | -7.533994 | 0.453423 | 0.453147 | 0.452766 | -7.665598 | 0.000057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9870016683073954, 0.0024271975466043, 2.2954202008740374], [1.3259545327481321, 3.7585064600636846, 2.29544940761084], [0.0014922973857489, 0.0011743882687999, 4.599925272418287]], "pbc": [true, true, true], "a": 4.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.022441864013672, 0.0, 2.314574956893921], [1.3354883925009058, 3.7911495255690055, 2.314508199691773], [0.0, 0.0, 4.640926361083984]], "pbc": [true, true, true], "a": 4.6408292125923225, "b": 4.638242358713827, "c": 4... | 0.453112 | 0.453423 | [
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0.0567663... | 1 | 1 | 1.38427 | 0.34926 | 1.439123 | 0.38801 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3049961_Rb1Cd1Sb1 | Rb1 Cd1 Sb1 | Rb1 Cd1 Sb1 | P-6m2 | 187 | 0.002579 | 2026-01-29 21:01:12 | 1,064 | 1.405781 | 1.406401 | 2.42711 | 0.000619 | 1.02071 | 1.021329 | 1.021329 | -6.987559 | 1.561801 | 1.561077 | 0.019076 | -7.153955 | 0.000295 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8602612350117536, -0.0017144805551851, 0.000720429258775], [-2.428459068243711, 4.210133174414077, -0.0031420605036801], [-0.0008639208003668, 0.0027689090132404, 5.686704750667772]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8945403420853895, -0.0005380025891571508, 0.0009322124107364831], [-2.444557539757078, 4.23926844457869, -0.0035582667594706513], [-0.0006145191503322985, 0.00234655380945889, 5.65505694753808]], "pbc": [true, true, t... | 1.047318 | 1.561801 | [
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-0.08... | 1 | 1 | 1.258499 | 0.580678 | 1.238658 | 0.574712 | mattergen | mattergen_base |
mtgn_6142802_ | Na1 Ca1 As1 | Na4 Ca4 As4 | F-43m | 216 | 0.000005 | 2026-01-30 17:34:48 | 1,064 | 2.878614 | 2.87858 | 2.878754 | 0.000035 | 0.000174 | 0.00014 | 0.000174 | -10.514696 | 0.034913 | 0.03493 | 0.034963 | -10.547421 | 0.000241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.216472248280731, -0.0004929255129979, 2.4351729460177314], [1.404904551192874, 3.9753711792818325, 2.4350179088464534], [-0.0014497466911203, -0.0006684563828308, 4.868874086272487]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.256880213955663, -0.0004503464232187444, 2.458787371949999], [1.4184950990332643, 4.012103529387301, 2.4584880819472827], [-0.0010073373688201, -0.0005268186983807455, 4.915298598323331]], "pbc": [true, true, true], "... | 0.034935 | 0.034963 | [
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0.040433... | 1 | 1 | 0.112198 | 0.53862 | 0.102509 | 0.516998 | mattergen | mattergen_base |
mtgn_3565258_Se1I4 | Se1 I4 | Se3 I12 | R3m | 160 | -0.003417 | 2026-01-30 13:23:27 | 1,064 | 3.118903 | 3.129549 | 3.072875 | 0.010646 | 0.056673 | 0.046027 | 0.056673 | -9.698947 | 0.065985 | 0.066144 | 0.064516 | -9.788169 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.121379217911395, 0.2940512113240434, 0.2732109822115564], [-0.1759872722350964, 6.086671641943832, -0.2296539122323679], [-0.4005846464299564, 0.3243084958849042, 6.1468126107898255]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.7941639312714805, -0.17996797961358085, 0.9186020699015678], [-0.690648666194545, 6.713238381795509, -0.8424066497733801], [0.18241949256147774, -0.19736177616793874, 6.907560492908107]], "pbc": [true, true, true], "a... | 0.065548 | 0.066144 | [
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0.0907173758... | 1 | 1 | 0.301701 | -0.038652 | 0.427281 | -0.003799 | mattergen | mattergen_base |
cd-251103-97d6da020ec840b9ab388552570cf09b | Cs1 I2 | Cs1 I2 | P4/mmm | 123 | 0.000455 | 2026-01-29 21:02:42 | 1,064 | 1.75023 | 1.75003 | 1.566622 | 0.0002 | 0.183409 | 0.183609 | 0.183609 | -7.073032 | 0.002485 | 0.002486 | 0.001851 | -7.060068 | 0.005821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.170883489370427, -0.0022473625275253, -0.036134554334162], [0.0024666693935381, 5.167220604304107, -0.0033341571793059], [-0.0050158630220978, 0.0002533041317083, 6.481541237733618]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.139115358972808,0.0,-0.0320872398777241],[0.004758404643524989,5.360280544987001,-0.0036060506499171825],[0.0,0.0,6.45895701]],"pbc":[true,true,true],"a":5.13921553,"b":5.36028387,"c":6.45895701,"alpha":90.03854488,"beta":90.... | 0.002274 | 0.002486 | [
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-0.0091... | 1 | 1 | 0.088771 | -0.029766 | 0.076513 | -0.031845 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_3553974_Na2In1Sn1 | Na2 In1 Sn1 | Na8 In4 Sn4 | F-43m | 216 | 0.005017 | 2026-01-30 14:46:05 | 1,064 | 5.647556 | 5.655976 | 5.640974 | 0.008419 | 0.015002 | 0.006583 | 0.015002 | -9.576034 | 2.737078 | 2.760337 | 2.700163 | -9.951633 | 0.000057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.574656086261082, -0.0002375670876573, 2.6422376116074533], [1.527493220053709, 4.311499578660606, 2.639857498437733], [-0.0006528271113071, -0.0002280292116006, 5.282437581864342]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.639687541682577, -0.00033412712400370984, 2.68000333390487], [1.549237021040699, 4.3728032175106595, 2.677385942048475], [5.224352772749923e-05, 2.387186659021673e-05, 5.356703119243846]], "pbc": [true, true, true], "... | 2.732526 | 2.760337 | [
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-0.0236... | 1 | 1 | 1.142671 | 1.677267 | 1.069901 | 1.635727 | mattergen | mattergen_base |
mtgn_3662426_Na2Tl1As1 | Na2 Tl1 As1 | Na8 Tl4 As4 | Fm-3m | 225 | 0.007718 | 2026-01-30 18:36:34 | 1,064 | 7.46095 | 7.46239 | 7.465212 | 0.00144 | 0.002821 | 0.004261 | 0.004261 | -10.625872 | 1.914883 | 1.917804 | 1.921506 | -10.723742 | 0.000117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408991976403917, 4.21634734927e-05, 2.541399397825328], [1.474709078153332, 4.156312279992015, 2.5383251325627443], [0.0034124442522209, 0.003879257144714, 5.088922885451206]], "pbc": [true, true, true], "a": 5.089000... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5151051361842125, 0.0006474184332166012, 2.6016646578085316], [1.5116127011036045, 4.254828699209597, 2.597057679375786], [0.0029174264976543378, 0.0017776432457243104, 5.210601013138851]], "pbc": [true, true, true], ... | 1.918064 | 1.921506 | [
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0.0093988... | 1 | 1 | 0.405082 | 0.77112 | 0.337533 | 0.693123 | mattergen | mattergen_base |
mtgn_6231169_ | Li1 I1 | Li4 I4 | F-43m | 216 | 0.000407 | 2026-01-29 19:52:58 | 1,064 | 1.922293 | 1.922215 | 1.922345 | 0.000078 | 0.00013 | 0.000052 | 0.00013 | -5.881148 | 0.003251 | 0.003251 | 0.003251 | -5.88902 | 0.000034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.459418629190212, 0.000173682040592, -0.0044230542734608], [-2.230735898115293, 3.150562520395941, -2.232531816719295], [0.0008287744984976, 0.0032892625195453, 4.461661039361475]], "pbc": [true, true, true], "a": 4.45... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.558839903443478, 5.705743318223948e-05, -0.005157805066068855], [-2.280234938670102, 3.218348618404452, -2.2811947365971474], [0.00020673743361151849, 0.0017153311597175413, 4.557231469381603]], "pbc": [true, true, tr... | 0.003251 | 0.003251 | [
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0.03335972... | 1 | 1 | 0.049436 | -0.01141 | 0.035508 | -0.006909 | mattergen | mattergen_base |
cd-251109-16e0d82ff6c14734b29259980c086253 | Na3 Sb1 | Na12 Sb4 | Fm-3m | 225 | 0.004081 | 2026-01-30 12:23:30 | 1,064 | 3.376596 | 3.378908 | 3.379184 | 0.002312 | 0.000276 | 0.002588 | 0.002588 | -9.755256 | 0.183854 | 0.184172 | 0.186776 | -9.695381 | 0.002243 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7167344361136343, 0.0055640575405701, 3.6921557747345677], [-3.7216274136694625, 3.695407693775484, -0.001855315768216], [-0.0005081464772877, 0.0020331893493583, 7.38115736873243]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.476103213053251,0.0,3.498024182126547],[-4.485265232315147,3.4955345130084434,-0.003107907471870429],[0.0,0.0,6.99228495]],"pbc":[true,true,true],"a":5.6808162399999995,"b":5.6865081900000005,"c":6.99228495,"alpha":90.0313144... | 0.184934 | 0.186776 | [
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-0.0345... | 1 | 1 | 0.212661 | 0.991605 | 0.086582 | 0.835094 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_748228_K2Tl1Sb1 | K2 Tl1 Sb1 | K4 Tl2 Sb2 | Imm2 | 44 | 0.007183 | 2026-01-30 14:13:26 | 1,064 | 4.595275 | 3.278779 | 3.316646 | 1.316497 | 0.037867 | 1.278629 | 1.316497 | -9.657799 | 1.700105 | 2.585612 | 0.514043 | -9.926977 | 0.030571 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.69217179823673, -0.0065654141619681, 0.0005241274687659], [-2.341988473133175, 5.425169666956144, -2.930937821628463], [-0.0040703378604426, 0.0150388249863407, 5.855886179999851]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.628176542171498, -0.005378382289597521, 0.001659992947259506], [-2.3085066733228725, 5.858448398648234, -2.8985329350140643], [-0.0025683051218219183, 0.006339121786864617, 5.772654935903217]], "pbc": [true, true, tru... | 1.59992 | 2.585612 | [
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-0.02... | 1 | 1 | 1.363945 | 0.962559 | 1.209877 | 0.908042 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_582161_Li1Cd1As1 | Li1 Cd1 As1 | Li4 Cd4 As4 | F-43m | 216 | 0.000005 | 2026-01-30 06:01:45 | 1,064 | 3.155358 | 3.163182 | 3.167019 | 0.007824 | 0.003838 | 0.011661 | 0.011661 | -8.738007 | 0.979635 | 0.975663 | 0.976991 | -8.930575 | 0.00023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.829162696114665, 0.0003986606793889, 2.208588228303449], [1.2771742127706704, 3.6090640065234894, 2.2128909970151507], [0.0024642649097893, -0.0015673157867016, 4.421350401614266]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.876491747193776, 0.0008250593263908275, 2.2352612350611363], [1.2928568187443075, 3.654348370489343, 2.2404839078382706], [0.0019776105430859827, -0.0008901866268280904, 4.47564292444224]], "pbc": [true, true, true], ... | 0.97743 | 0.979635 | [
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mtgn_3277005_Rb1I3 | Rb1 I3 | Rb3 I9 | R-3m | 166 | 0.006213 | 2026-01-30 03:06:15 | 1,064 | 2.449619 | 2.240166 | 2.928372 | 0.209453 | 0.688206 | 0.478753 | 0.688206 | -8.461319 | 0.028841 | 0.021025 | 0.045401 | -8.473843 | 0.000643 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.642149377372671, 0.0113529678806601, 2.145896757419011], [1.5042614828025742, 5.440202278629577, 2.133231450607641], [0.0275031672898492, 0.0256818157437823, 6.0317028515986575]], "pbc": [true, true, true], "a": 6.036... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.698657660046852, -0.009595957612443716, 2.140004594757241], [1.4988326724528673, 5.499703151454569, 2.127835350373878], [0.0024441839167022163, 0.007316260728535125, 6.0815908543099555]], "pbc": [true, true, true], "a... | 0.031756 | 0.045401 | [
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0.0386... | 1 | 1 | 0.123816 | -0.004257 | 0.121686 | -0.002296 | mattergen | mattergen_base |
mtgn_1319771_Cs1Zn1As1 | Cs1 Zn1 As1 | Cs1 Zn1 As1 | P-6m2 | 187 | 0.002505 | 2026-01-29 23:52:51 | 1,064 | 1.445751 | 1.445728 | 2.712849 | 0.000024 | 1.267121 | 1.267097 | 1.267121 | -7.925338 | 2.001174 | 2.000307 | 0.03935 | -8.087552 | 0.000143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.26843684622962, 0.0041794170633029, -0.0036853524058525], [-2.1379916376822443, 3.694392261425406, -0.004725649306961], [0.0028770568825417, 0.0057837201329008, 5.958446403415503]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.313156328910916, 0.002677475974891809, -0.004930894607211986], [-2.1617293299857505, 3.7337213855487232, -0.006235690327368409], [0.001117890819179229, 0.002300194436439654, 5.911649981962049]], "pbc": [true, true, tr... | 1.346944 | 2.001174 | [
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mtgn_3302680_Tl1Sn1Bi1 | Tl1 Sn1 Bi1 | Tl1 Sn1 Bi1 | P-6m2 | 187 | 0.003232 | 2026-01-30 16:13:29 | 1,064 | 4.660763 | 3.500706 | 3.522166 | 1.160057 | 0.02146 | 1.138598 | 1.160057 | -9.862016 | 6.533683 | 7.414704 | 7.42123 | -10.204118 | 0.000516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3352035268789066, -5.96193512245e-05, 0.000923299925933], [0.0003618518712453, 4.838845341651704, -2.7894354156391623], [-0.0006598400544363, -0.0048747220466145, 5.590070553596737]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3641999017785835, -2.2412158673719778e-05, 0.001202804411143434], [0.00020443612931414515, 4.9538698901726415, -2.8507744007279396], [-0.00023357134460228645, -0.0019728746839664346, 5.718230506310754]], "pbc": [true,... | 7.123206 | 7.42123 | [
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0.036060... | 1 | 1 | 0.88673 | 4.366895 | 0.850408 | 4.614976 | mattergen | mattergen_base |
mtgn_3426351_Mg1Hg1Te2 | Mg1 Hg1 Te2 | Mg1 Hg1 Te2 | P-4m2 | 115 | 0.000588 | 2026-01-30 15:50:53 | 1,064 | 3.284856 | 3.284802 | 3.088999 | 0.000054 | 0.195803 | 0.195857 | 0.195857 | -9.968467 | 0.1571 | 0.157239 | 0.116251 | -10.177063 | 0.0012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.606901348675412, 0.0005405888921662, 0.0017661230152884], [-0.0015112745181574, 4.610352608303828, -0.0019862050165157], [-0.0019441819025426, 0.0040336578184412, 6.421291074717746]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.675610018508609, 8.363871533879227e-05, 0.0029167359208517045], [-0.001998441756762853, 4.674898537306919, -0.003949594241728561], [-0.00040290643348361366, 0.001393290553255781, 6.508785130766011]], "pbc": [true, tru... | 0.14353 | 0.157239 | [
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0.0601998... | 1 | 1 | 0.309496 | 0.234515 | 0.350113 | 0.288569 | mattergen | mattergen_base |
mtgn_5570196_K2Se | K2 Se1 | K8 Se4 | Fm-3m | 225 | 0.000002 | 2026-01-30 06:54:43 | 1,064 | 1.978554 | 1.978554 | 1.978554 | 0 | 0 | 0 | 0 | -8.912347 | 0.008617 | 0.008617 | 0.008617 | -8.979954 | 0.000058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.702168470112044, -0.000420534619843, 2.7159842839959807], [1.5680473350821695, 4.433808072524339, 2.716342285769967], [-0.0007833114211444, -0.0004949219138702, 5.4305662459881425]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.744472627849422, -0.0002690396702792939, 2.740836922131604], [1.5823572691287693, 4.473889830612761, 2.7411009147782988], [-0.0003343465660653694, -0.0002961906469054063, 5.4794692153536495]], "pbc": [true, true, true... | 0.008617 | 0.008617 | [
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mtgn_4087106_KI3 | K1 I3 | K1 I3 | P2/m | 10 | 0.007162 | 2026-01-30 04:20:49 | 1,064 | 1.731186 | 2.047733 | 2.431172 | 0.316547 | 0.383438 | 0.699985 | 0.699985 | -8.645768 | 0.002513 | 3.44642 | 4.418631 | -8.580156 | 0.03101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.724503035528819, -0.0035435740735713, 0.0178722468865843], [0.0076646948530203, 5.6963777141771645, -0.0479911644723276], [-0.0331544164818683, 0.1146127236815331, 7.3727038061435195]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.898573232256352, -0.005865876468094614, 0.020699579618509184], [0.006367420771673514, 5.7948629407481995, -0.29221132844827563], [-0.03151672268232453, -0.20511283809917655, 7.746100270549934]], "pbc": [true, true, tr... | 2.622521 | 4.418631 | [
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0.052372... | 1 | 1 | 0.144063 | 0.008711 | 0.137509 | 0.009864 | mattergen | mattergen_base |
mtgn_2853999_Zn1Hg1Se2 | Zn1 Hg1 Se2 | Zn1 Hg1 Se2 | P-4m2 | 115 | 0.002877 | 2026-01-30 16:50:51 | 1,064 | 2.600272 | 2.610306 | 3.284438 | 0.010034 | 0.674132 | 0.684166 | 0.684166 | -10.010436 | 1.157244 | 1.149042 | 0.073696 | -10.325943 | 0.001352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.152606930320326, -0.0006380336053203, 0.0004796209905945], [0.0011001357839041, 4.153215030736037, 0.0003149540153638], [-0.0007496617307527, -2.24982876772e-05, 5.993330512998926]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.221747875213624, 0.0, 0.0010113912867377535], [0.0017672298664129296, 4.221758949423896, 0.0003344919532540884], [0.0, 0.0, 6.069882869720459]], "pbc": [true, true, true], "a": 4.2217479963615885, "b": 4.2217593325563... | 0.793327 | 1.157244 | [
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0.0345783... | 1 | 1 | 0.103493 | 0.267362 | 0.098281 | 0.323282 | mattergen | mattergen_base |
mtgn_6125103_ | Hg2 Se2 | Hg4 Se4 | F-43m | 216 | 0.000001 | 2026-01-30 01:26:13 | 1,064 | 2.96384 | 2.977009 | 2.826918 | 0.013169 | 0.15009 | 0.136922 | 0.15009 | -8.134289 | 1.514083 | 1.518084 | 1.074368 | -8.382735 | 0.000072 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364276996142862, 1.10690348828e-05, -0.0004613497546398], [0.0006343175690507, 4.366114826085339, 0.0003132934087391], [-0.0003103110201188, -0.001075342437321, 6.166832494389656]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.434226470830447, -2.240700002017534e-05, -0.0006585824657208058], [0.0006108364828043784, 4.436071433733404, 0.0008286535706368513], [-0.0005835724558484477, -0.00037166125925635837, 6.2649159378774275]], "pbc": [true... | 1.368845 | 1.518084 | [
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0.0385883... | [
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0.0402... | 1 | 1 | 0.237815 | 0.732263 | 0.272933 | 0.887134 | mattergen | mattergen_base |
mtgn_1051767_Cu1Te2 | Cu1 Te2 | Cu1 Te2 | P-3m1 | 164 | 0.002826 | 2026-01-30 17:13:26 | 1,064 | 5.161548 | 5.142136 | 5.049917 | 0.019413 | 0.092219 | 0.111631 | 0.111631 | -10.007827 | 7.297868 | 7.231519 | 2.450605 | -10.393919 | 0.008292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.002024714736429, 0.0114488063780628, -0.0107447101668032], [-2.01001967122967, 3.462802376544095, -0.0077676652674502], [0.0131474808271941, 0.0175546204277025, 4.992978821666831]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.038241667726039, 0.01061850409211617, -0.010975084119646551], [-2.02901215778374, 3.4924379081016035, -0.007774990028998282], [0.0132540691088875, 0.017920652737526965, 5.0985189024287045]], "pbc": [true, true, true],... | 5.659997 | 7.297868 | [
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0.054799358... | 1 | 1 | 1.632339 | 1.303582 | 1.998595 | 1.48333 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4014665_BaGaSn | Ba1 Ga1 Sn1 | Ba1 Ga1 Sn1 | P-6m2 | 187 | -0.000182 | 2026-01-30 17:56:02 | 1,064 | 3.735684 | 5.282978 | 5.285313 | 1.547294 | 0.002335 | 1.549629 | 1.549629 | -10.243953 | 1.705912 | 1.251264 | 1.246851 | -10.641077 | 0.000201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.088223085652492, -0.0017920437200824, -0.0021756228093425], [0.000148893126171, 4.028275622230141, -2.3210067382135957], [0.0023131614703741, -0.003287798087796, 4.648910120015017]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.228998991194687, -0.0015110045663114214, -0.002775597270951518], [0.0006522376623726734, 4.040951100357578, -2.3272893506505485], [0.001830307281063052, -0.003454007885169042, 4.661223084501253]], "pbc": [true, true, ... | 1.401343 | 1.705912 | [
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0.0151648... | 1 | 1 | 0.936543 | 1.610022 | 0.947638 | 1.567104 | mattergen | mattergen_base |
mtgn_6143839_ | Na1 Ca1 Hg1 Sb1 | Na4 Ca4 Hg4 Sb4 | F-43m | 216 | 0.000004 | 2026-01-30 16:28:58 | 1,064 | 6.620014 | 6.619807 | 6.620139 | 0.000207 | 0.000332 | 0.000125 | 0.000332 | -10.123655 | 2.000147 | 1.997611 | 1.995555 | -10.24721 | 0.000132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.618510334755086, -0.0019244485926011, 2.664855120212531], [1.5429210978408858, 4.35314440832377, 2.665033185798974], [0.0010318911489052, 0.0005759864969271, 5.332721611056235]], "pbc": [true, true, true], "a": 5.3321... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.687799217850912, -0.0008473086986733124, 2.704397765704872], [1.56706829672954, 4.418550534779975, 2.704652881786812], [0.0005198495023796295, 0.0003031854914075655, 5.412765744514271]], "pbc": [true, true, true], "a"... | 1.997771 | 2.000147 | [
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0.021... | 1 | 1 | 0.650204 | 0.910603 | 0.506291 | 0.898394 | mattergen | mattergen_base |
cd-251023-35fbc016f2c5404a9c84808d39080f4a | Na1 Cu1 Te1 | Na1 Cu1 Te1 | P-6m2 | 187 | 0.004686 | 2026-01-30 14:52:43 | 1,064 | 3.153155 | 3.175727 | 2.43176 | 0.022571 | 0.743967 | 0.721395 | 0.743967 | -9.61063 | 1.09863 | 1.108124 | 0.012522 | -10.005886 | 0.005372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.369335960300649, 0.0118038977705765, 0.0138186097835866], [-2.194062041962733, 3.776361706178989, 0.0056981092642625], [0.0163790632080061, 0.0155561593282253, 4.44183865464783]], "pbc": [true, true, true], "a": 4.369... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.406990400507731,0.0,-0.002298676510366345],[-2.2232521854960585,3.8038832164216165,0.0005715704513956213],[0.0,0.0,4.46139099]],"pbc":[true,true,true],"a":4.406990999999999,"b":4.40594804,"c":4.46139099,"alpha":89.99256719,"b... | 0.739759 | 1.108124 | [
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-0.011964... | 1 | 1 | 0.151355 | 0.187996 | 0.150084 | 0.178286 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-a17e055aa252489b97d2cabdf1416156 | Sr1 I2 | Sr1 I2 | P-3m1 | 164 | -0.000136 | 2026-01-30 14:20:52 | 1,064 | 2.010129 | 2.009855 | 1.980888 | 0.000274 | 0.028967 | 0.029241 | 0.029241 | -9.8174 | 0.004303 | 0.004304 | 0.004089 | -9.862568 | 0.049471 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.774165200136268, -0.0009079966024388, 0.0104840401687848], [-2.3861696101635816, 4.133974748580549, 0.0050054443676658], [-0.0232145652481835, 0.0045547015141346, 6.96916092145217]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.887686076708375,0.0,0.028240284930762048],[-2.442025450631374,4.230632822187258,-0.005436204662337493],[0.0,0.0,7.63002088]],"pbc":[true,true,true],"a":4.887767660000001,"b":4.88485127,"c":7.63002088,"alpha":90.06376277,"beta... | 0.004232 | 0.004304 | [
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0.06464557... | 1 | 6 | 0.030763 | 0.007959 | 0.015996 | 0.00123 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3307899_Cd2Sb1 | Cd2 Sb1 | Cd6 Sb3 | R-3m | 166 | 0.007876 | 2026-01-29 18:56:00 | 1,064 | 4.726781 | 4.257419 | 4.10274 | 0.469362 | 0.154679 | 0.624041 | 0.624041 | -5.535954 | 1.773882 | 1.721806 | 1.152596 | -5.863607 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.185013667543218, 0.0126534378705278, 1.5204964734172712], [1.10456446068728, 4.187254467628515, 1.3790201940194515], [-0.0181984236281207, -0.0931213659677298, 4.539058282448668]], "pbc": [true, true, true], "a": 4.45... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3837406463420034, 0.09292455552955442, 1.7057100594236365], [1.2038948696850753, 4.253664075877565, 1.63438129206885], [0.11724117898887927, 0.0907130269793337, 4.7080712116602585]], "pbc": [true, true, true], "a": 4.... | 1.549428 | 1.773882 | [
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-0.0490... | 1 | 1 | 1.890002 | 1.908602 | 1.694536 | 1.983878 | mattergen | mattergen_base |
mtgn_3149556_K1Tl1I2 | K1 Tl1 I2 | K1 Tl1 I2 | P4/mmm | 123 | 0.000119 | 2026-01-30 19:23:41 | 1,064 | 2.208506 | 2.208619 | 2.201406 | 0.000113 | 0.007213 | 0.0071 | 0.007213 | -10.694761 | 0.009961 | 0.009961 | 0.009403 | -10.84375 | 0.000125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.981448987898255, -0.0018987431540795, 0.0018377573664688], [0.0016815146097608, 4.982007266159079, -0.0017452501592968], [2.58463956458e-05, 0.0005673005352424, 7.007959973676383]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.047683685198261, -0.0009425224466321648, 0.0018363887865026818], [0.0026857145803276597, 5.048483177260944, -0.0021678084108261997], [-1.5798362938139198e-05, 1.8615378330030048e-05, 7.116052736618203]], "pbc": [true,... | 0.009775 | 0.009961 | [
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0.01185834... | 1 | 6 | 0.061013 | 0.104136 | 0.05852 | 0.102113 | mattergen | mattergen_base |
cd-251023-41b15fb5bfea44019131243146dcf307 | K2 Rb3 As1 | K4 Rb6 As2 | Cm | 8 | 0.007373 | 2026-01-30 18:51:11 | 1,064 | 1.782054 | 1.549327 | 1.243161 | 0.232728 | 0.306166 | 0.538893 | 0.538893 | -10.448376 | 1.184364 | 1.371209 | 2.172084 | -10.683051 | 0.012124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.796744988503095, -0.0047041132781139, 0.0063425245631266], [0.0074751306095458, 5.207669352328483, -2.531258340978691], [-0.0240831406588156, -0.0611198635056749, 13.151435521127086]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.813217617861361,0.0,0.017161675646284],[0.007061888669438403,5.209611912451221,-2.6012238647861863],[0.0,0.0,13.64146241]],"pbc":[true,true,true],"a":5.81324295,"b":5.82292639,"c":13.64146241,"alpha":116.53350454000001,"beta"... | 1.575885 | 2.172084 | [
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-0.08773... | 1 | 1 | 0.366487 | 1.56343 | 0.353381 | 1.554927 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-6fbe947f280a40c9858318b3447cf5cb | K1 Sb2 | K2 Sb4 | C2/m | 12 | 0.002356 | 2026-01-30 15:48:16 | 1,064 | 4.577188 | 4.504137 | 3.369595 | 0.073051 | 1.134541 | 1.207592 | 1.207592 | -10.125632 | 1.375408 | 1.337104 | 1.036326 | -10.148862 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.853605295379829, 0.1702120577515781, 1.5860895049919617], [-0.0660194693718429, 3.8297265414657744, 1.6616668110376822], [0.0824097924346179, -0.0616706511184612, 7.213909409645016]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.900020392627104,0.0,1.5276043576049205],[-0.2763246740665751,3.859594915341778,1.6791614448512184],[0.0,0.0,7.13532812]],"pbc":[true,true,true],"a":4.1885241,"b":4.21810519,"c":7.13532812,"alpha":66.54152678000001,"beta":68.6... | 1.249613 | 1.375408 | [
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-0.00... | 1 | 1 | 0.846121 | 1.089497 | 0.837816 | 1.246434 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_1055986_Ge1Te1 | Ge1 Te1 | Ge3 Te3 | R3m | 160 | 0.004755 | 2026-01-29 22:04:03 | 1,064 | 6.79528 | 7.024956 | 6.253847 | 0.229676 | 0.771109 | 0.541433 | 0.771109 | -7.837031 | 1.347715 | 1.316172 | 1.511358 | -7.851216 | 0.013751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.69974238222332, 0.0013386255578577, 2.071825186731034], [1.2690811163186926, 3.4759973838263845, 2.06991817988928], [-0.0410858877920208, -0.0264651045676942, 4.4077747829115355]], "pbc": [true, true, true], "a": 4.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7005841732025146, 0.0, 2.0717968940734863], [1.2691254496290374, 3.47799519444648, 2.0680778026580806], [0.0, 0.0, 4.334312438964844]], "pbc": [true, true, true], "a": 4.24106892106807, "b": 4.240763584230556, "c": 4.... | 1.391748 | 1.511358 | [
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0.0987830682... | [
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0.095904... | 1 | 1 | 0.874939 | 1.611438 | 0.83053 | 1.446133 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_586794_In1As1 | In1 As1 | In4 As4 | F-43m | 216 | 0.00002 | 2026-01-29 23:03:50 | 1,064 | 5.491076 | 5.485389 | 5.500039 | 0.005687 | 0.014651 | 0.008964 | 0.014651 | -7.68655 | 1.487049 | 1.498362 | 1.461244 | -7.86383 | 0.000227 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.775612203739629, -0.0003429608586226, 2.182165068326852], [1.2608522183439197, 3.5581069983019824, 2.1815758577181454], [0.0009152695402693, 0.0005672503077061, 4.359475751649699]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7919765512718984, 0.0006482527842833012, 2.1926687657312445], [1.2671736581619233, 3.5736644600296703, 2.192213019528221], [0.0016432138204462152, 0.0012483452000618428, 4.379207282125774]], "pbc": [true, true, true],... | 1.482219 | 1.498362 | [
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mtgn_4212370_HgI2 | Hg2 I4 | Hg2 I4 | P4_2/nmc | 137 | 0.000004 | 2026-01-30 03:43:52 | 1,064 | 2.688649 | 2.6927 | 2.768711 | 0.004051 | 0.076011 | 0.080062 | 0.080062 | -8.199956 | 0.040429 | 0.040443 | 0.036894 | -8.572699 | 0.044484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.400212742470628, -0.009450785726331, 0.0048923466448422], [-0.0008866715152805, 4.4076364408288065, 0.0081531920577103], [-0.0086576024943928, -0.0047049581208779, 12.774815766192075]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.470624675520162, -0.004441955517737274, 0.004927824419297166], [0.004272440705888199, 4.471590017932385, 0.005940551265094755], [-0.011234849315986282, -0.013282225206549855, 14.212662488358836]], "pbc": [true, true, ... | 0.039255 | 0.040443 | [
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0.08390560... | 1 | 1 | 0.095983 | 0.073256 | 0.114543 | 0.118756 | mattergen | mattergen_base |
cd-251023-fc83a23677b642dfa983ae255ffeda32 | Cd1 Te1 | Cd4 Te4 | F-43m | 216 | 0.00013 | 2026-01-29 17:47:23 | 1,064 | 2.927049 | 2.93489 | 2.912346 | 0.007841 | 0.022544 | 0.014704 | 0.022544 | -4.796283 | 0.142191 | 0.142407 | 0.139492 | -4.957444 | 0.003457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9947664146860413, 0.0001713447417014, 2.3236675526546158], [1.3181944441223368, 3.7658145937668337, 2.3263352462848115], [-0.0148514253336734, -0.0184861895380331, 4.617905723013733]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.050625107624922,0.0,2.3602493734990238],[1.3326150384169253,3.843784494257487,2.369577083040517],[0.0,0.0,4.66472173]],"pbc":[true,true,true],"a":4.68810632,"b":4.70801844,"c":4.66472173,"alpha":59.78099028,"beta":59.77117146... | 0.141364 | 0.142407 | [
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0.006628778... | 1 | 1 | 0.10311 | 0.271211 | 0.128332 | 0.29826 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_6110476_ | Rb1 Cu1 Te1 | Rb1 Cu1 Te1 | P-6m2 | 187 | 0.000004 | 2026-01-30 14:36:39 | 1,064 | 3.187208 | 3.190863 | 2.270261 | 0.003655 | 0.920602 | 0.916947 | 0.920602 | -9.540647 | 1.203326 | 1.193862 | 0.00925 | -9.92721 | 0.000333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.465370721024167, -0.0004090814913568, -0.0001321799203571], [-2.231866963304798, 3.8681203042906436, 0.0001261570758104], [3.7243570801e-06, -6.51444089773e-05, 5.452530954393353]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.493290077277642, -0.0007406597863748861, -9.45367060062045e-05], [-2.2461065343891966, 3.89258506703442, 0.00012174392723843332], [4.87391106602994e-05, -4.522652429750498e-05, 5.438966714452125]], "pbc": [true, true,... | 0.802146 | 1.203326 | [
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-0.... | 1 | 1 | 0.426983 | 0.163141 | 0.420104 | 0.159898 | mattergen | mattergen_base |
mtgn_6115271_ | Ba1 I2 | Ba4 I8 | Fm-3m | 225 | 0.000005 | 2026-01-30 17:01:05 | 1,064 | 2.082841 | 2.082793 | 2.08248 | 0.000048 | 0.000312 | 0.00036 | 0.00036 | -10.360677 | 0.004993 | 0.004993 | 0.004994 | -10.334805 | 0.000136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.086935815091257, 0.001149062281704, 2.9217974114000738], [1.6950432341199602, 4.794341312992483, 2.9229785056130564], [0.0031146392075689, 0.001265639357894, 5.864320915409533]], "pbc": [true, true, true], "a": 5.8663... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.126660604523575, 0.0002812582139738934, 2.944158645738468], [1.7073434851488356, 4.832556065477554, 2.9455405268091184], [0.0024473649300821316, 0.0010202308374511525, 5.910405774229293]], "pbc": [true, true, true], "... | 0.004994 | 0.004994 | [
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0.056382... | 1 | 1 | 0.022875 | 0.048282 | 0.016433 | 0.04953 | mattergen | mattergen_base |
cd-251023-0023d5f7befd42ad96da35ed716aeb66 | K1 Rb1 Tl1 As1 | K2 Rb2 Tl2 As2 | Amm2 | 38 | 0.001958 | 2026-01-30 16:52:17 | 1,064 | 4.718636 | 2.341654 | 2.443432 | 2.376982 | 0.101779 | 2.275204 | 2.376982 | -9.99181 | 2.335728 | 0.516665 | 0.795275 | -10.289334 | 0.015849 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.435609352593185, -3.3889937202e-05, -0.0189624050873897], [-0.009306254246575, 4.952677644308238, -1.9618647084673253], [0.0027000663134356, -0.0617090687856739, 7.116905528695115]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.561942471376999,0.0,-0.02057517559102038],[-0.008648981070508628,4.808170534322787,-1.918061048586032],[0.0,0.0,7.10854497]],"pbc":[true,true,true],"a":4.56198887,"b":5.17663374,"c":7.10854497,"alpha":111.74786595000002,"beta... | 1.215889 | 2.335728 | [
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-0.0228... | 1 | 1 | 1.904196 | 0.856192 | 1.891102 | 0.875827 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-dc4162e6d1704b99b42aabdade951180 | K2 Na2 Sb1 | K2 Na2 Sb1 | P3m1 | 156 | 0.006336 | 2026-01-30 17:46:56 | 1,064 | 3.041653 | 3.042239 | 4.65288 | 0.000586 | 1.610641 | 1.611227 | 1.611227 | -10.327434 | 0.608567 | 0.611326 | 1.76567 | -10.562013 | 0.024637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.277540546866056, -0.0145222501202951, -0.0139336451778045], [-2.625426345648707, 4.580616922655288, 0.0090113078842691], [-0.0115619817912706, -0.0013610045327689, 9.52768704322244]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.362476468048265,0.0,-0.00790869407031617],[-2.654915550302069,4.635924170389059,0.006764406013068829],[0.0,0.0,9.79749975]],"pbc":[true,true,true],"a":5.362482300000001,"b":5.342323020000001,"c":9.79749975,"alpha":89.92745253... | 0.995188 | 1.76567 | [
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-0.0... | 1 | 1 | 1.078527 | 1.292519 | 1.017499 | 1.244574 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_5571663_CsF | Cs1 F1 | Cs4 F4 | Fm-3m | 225 | 0.000007 | 2026-01-29 23:48:56 | 1,064 | 1.590881 | 1.590881 | 1.590912 | 0 | 0.000031 | 0.000031 | 0.000031 | -7.945087 | 0.00088 | 0.00088 | 0.00088 | -8.027467 | 0.000159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7189634895021313, 0.0002151993319862, 2.1518313992764657], [1.2408213502264627, 3.5093253941966265, 2.1491898419339885], [-0.001266264622305, 0.000126608242952, 4.296345566706706]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.745103120803833, 0.0, 2.1675267219543457], [1.2498233210061682, 3.5332953588051197, 2.164027690887451], [0.0, 0.0, 4.325479030609131]], "pbc": [true, true, true], "a": 4.327120228956062, "b": 4.3277303836089835, "c": ... | 0.00088 | 0.00088 | [
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mtgn_6156952_ | K1 Hg1 Sb1 | K1 Hg1 Sb1 | P-6m2 | 187 | 0.000011 | 2026-01-29 20:27:47 | 1,064 | 2.343928 | 5.483073 | 5.47994 | 3.139145 | 0.003134 | 3.136011 | 3.139145 | -6.428724 | 0.014164 | 1.96461 | 1.917065 | -6.619812 | 0.000327 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.316464312914001, 0.0037976268158353, -0.0011837272311541], [-0.0034873290345871, 4.19350076933589, -2.4258464150167702], [0.0008953249277137, 0.0026474911409559, 4.843801748944019]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1956798162946285, 0.003589188474953128, -0.001101716516827831], [-0.00365473295122866, 4.248803508831322, -2.455181388285558], [0.0009661010077848271, 0.0056151775676401006, 4.907446942504397]], "pbc": [true, true, tr... | 1.298613 | 1.96461 | [
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-0.0... | 1 | 1 | 3.830049 | 1.200478 | 3.805539 | 1.228982 | mattergen | mattergen_base |
mtgn_6113265_ | Cd1 Hg1 Se2 | Cd3 Hg3 Se6 | R3m | 160 | 0.000477 | 2026-01-30 13:32:25 | 1,064 | 3.069645 | 3.118723 | 3.576332 | 0.049078 | 0.457609 | 0.506687 | 0.506687 | -9.536255 | 0.634682 | 0.801209 | 0.456893 | -9.83676 | 0.002029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.16256717399436, 0.0023324184760369, 1.2650107634892453], [1.8907582828038643, 3.7078519676246806, 1.2667925476361108], [-0.0033548242953496, -0.0010954942970436, 7.525301206519665]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.225277546580621, 0.0017103660964056934, 1.2858800570766658], [1.9186566818479978, 3.7628796442729042, 1.2876965693177649], [-0.0009247644537270156, 0.00042459925606760343, 7.641283538159592]], "pbc": [true, true, true... | 0.630928 | 0.801209 | [
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0.01448826819... | 1 | 1 | 0.143124 | 0.341313 | 0.146636 | 0.42317 | mattergen | mattergen_base |
mtgn_570267_K1Rb1Se1 | K1 Rb1 Se1 | K4 Rb4 Se4 | F-43m | 216 | 0.006547 | 2026-01-30 05:30:27 | 1,064 | 1.991027 | 1.991228 | 1.990599 | 0.000201 | 0.000628 | 0.000427 | 0.000628 | -8.711089 | 0.009342 | 0.009341 | 0.009269 | -8.755941 | 0.000126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.82119279905119, 0.0066786544290373, 2.79831065498827], [1.596362850376816, 4.555613124292653, 2.788258190986188], [-0.0051334840486127, 0.0024404155383649, 5.576039109311109]], "pbc": [true, true, true], "a": 5.574449... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.861937124422481, 0.0030546910850786126, 2.8260459870602443], [1.6079760340715523, 4.593948229107823, 2.81313803437221], [-0.002306173038764312, 0.0011110522806483032, 5.626359980190172]], "pbc": [true, true, true], "a... | 0.009317 | 0.009342 | [
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-0.03263... | 1 | 1 | -0.010361 | 0.220765 | -0.071549 | 0.210421 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_4151471_Li2Te | Li2 Te1 | Li8 Te4 | Fm-3m | 225 | 0.000003 | 2026-01-30 15:03:38 | 1,064 | 2.406028 | 2.408853 | 2.395322 | 0.002825 | 0.013531 | 0.010706 | 0.013531 | -10.051669 | 0.008437 | 0.00851 | 0.008224 | -10.063646 | 0.000396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9182275968744213, -0.0017648960564904, 2.2634031761985103], [1.30804998141009, 3.6936289660782236, 2.2647267342270094], [-0.0010342753443796, -0.001166938188998, 4.526595365032416]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.001356124877929, 0.0, 2.3134562969207773], [1.3372907422859723, 3.7720921484872174, 2.31517243385315], [0.0, 0.0, 4.624868392944336]], "pbc": [true, true, true], "a": 4.622005070947079, "b": 4.62353210268472, "c": 4.6... | 0.008391 | 0.00851 | [
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0.03251... | 1 | 1 | 0.135522 | 0.00544 | 0.113197 | 0.002671 | mattergen | mattergen_base |
cd-251023-094e4be8169e4af9974048695aa7b936 | K3 As1 | K3 As1 | P-3m1 | 164 | 0.007312 | 2026-01-30 08:06:04 | 1,064 | 2.54448 | 2.545121 | 2.237068 | 0.000641 | 0.308054 | 0.307413 | 0.308054 | -8.976142 | 0.831191 | 0.830628 | 1.311896 | -9.143419 | 0.066302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.880188617856523, -0.0001084146665166, -0.0012768228065058], [-2.94041106879965, 5.0940245423241635, 0.0006839986571836], [0.0008490027578531, -0.0012010527997923, 6.49181079037569]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.760924589969273,0.0,-0.0020925240407707597],[-2.880686253517879,4.975527162063312,0.002353859625114063],[0.0,0.0,6.58011405]],"pbc":[true,true,true],"a":5.76092497,"b":5.749280770000001,"c":6.58011405,"alpha":89.97654207,"bet... | 0.991239 | 1.311896 | [
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-0.02365... | 1 | 1 | 0.314825 | 1.072193 | 0.29425 | 1.058601 | crystal-diffusers | test_08-25_11-04/epoch=209-step=3360.ckpt |
mtgn_3683309_Na2Cd1Sn1 | Na2 Cd1 Sn1 | Na8 Cd4 Sn4 | F-43m | 216 | 0.007552 | 2026-01-30 00:33:59 | 1,064 | 4.896642 | 4.726834 | 4.612072 | 0.169808 | 0.114762 | 0.28457 | 0.28457 | -8.008428 | 2.893044 | 2.441549 | 2.011146 | -8.232021 | 0.000214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.44013520048093, -0.0070216655697878, -2.508725942656775], [-1.4974929897675715, 4.183165015616105, -2.504792806832707], [0.0021705565535565, -0.0011317046134869, 5.1113873048070655]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.492936682380653, 0.0069394698919904435, -2.5562364938202546], [-1.5015403083403756, 4.237855404265441, -2.5513103387056666], [-0.000988507444330299, -0.004519283028094401, 5.202569551062949]], "pbc": [true, true, true... | 2.44858 | 2.893044 | [
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-0.021... | 1 | 1 | 1.573804 | 1.699134 | 1.446972 | 1.632812 | mattergen | mattergen_base |
mtgn_3665927_K1Hg2Sb2 | K1 Hg2 Sb2 | K2 Hg4 Sb4 | I4/mmm | 139 | 0.008841 | 2026-01-30 19:13:59 | 1,064 | 4.806101 | 4.752662 | 4.636069 | 0.053439 | 0.116593 | 0.170031 | 0.170031 | -10.515179 | 1.50569 | 1.445232 | 1.05638 | -10.801203 | 0.006189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.947144421173373, 0.0104509066120427, -2.2829897287000582], [-1.0566876038815758, 4.8349613245008545, -2.2818980397810322], [0.0564124645831328, 0.0711847579434091, 6.604821005886443]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0655546510170275, 0.0027884516195252626, -2.3524641356573985], [-1.0904010551421042, 4.953782973040964, -2.3528251134731426], [-0.004472637462085092, -0.0065557262040243595, 6.670451080073756]], "pbc": [true, true, tr... | 1.335767 | 1.50569 | [
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0.... | 1 | 1 | 3.002651 | 1.962162 | 2.65376 | 2.017179 | mattergen | mattergen_base |
mtgn_1035417_Sr1Se1 | Sr1 Se1 | Sr4 Se4 | Fm-3m | 225 | 0.00001 | 2026-01-30 08:50:25 | 1,064 | 2.441518 | 2.441292 | 2.441415 | 0.000225 | 0.000123 | 0.000102 | 0.000225 | -9.26744 | 0.010424 | 0.010425 | 0.010424 | -9.300035 | 0.000137 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8278014765968713, 0.001251787307809, 2.2127316460906217], [1.2747304688662455, 3.609885242341206, 2.2082708596501215], [-0.0025250871676395, 0.0029042943180654, 4.4203972923505965]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8639753312548772, 0.0003720220362881775, 2.23362949433951], [1.2874647256509721, 3.6401811496540457, 2.226484445579037], [-0.0007447610284386121, 0.0009651452521942324, 4.4590238042045796]], "pbc": [true, true, true],... | 0.010424 | 0.010425 | [
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0.09241... | 1 | 1 | 0.10151 | -0.093486 | 0.100609 | -0.091522 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6240575_ | Li1 Ga1 Sn1 | Li4 Ga4 Sn4 | F-43m | 216 | 0 | 2026-01-30 12:27:43 | 1,064 | 3.362604 | 3.361551 | 3.364306 | 0.001053 | 0.002755 | 0.001702 | 0.002755 | -9.355878 | 5.65123 | 5.65117 | 5.649173 | -9.717075 | 0.000145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.881901858870863, -0.0002164460750271, 2.242873671457891], [1.2938860079131997, 3.659933142017333, 2.2422723943971268], [-0.0007753331920747, -0.0004834403275056, 4.482919968872683]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.921875109151639, -3.505271962913154e-05, 2.2661125412128524], [1.3073666041845446, 3.6975405498830045, 2.2655329116718685], [-0.00044914559681338904, -0.00021808790724417318, 4.528790036713294]], "pbc": [true, true, t... | 5.650525 | 5.65123 | [
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0.02823... | 1 | 1 | 0.679421 | 1.356929 | 0.653298 | 1.327551 | mattergen | mattergen_base |
cd-251023-eeb4d89a2c7542d6be3c04c584ece99f | Rb2 Na2 As1 | Rb2 Na2 As1 | P3m1 | 156 | 0.004192 | 2026-01-30 18:32:41 | 1,064 | 2.551879 | 2.552176 | 2.688174 | 0.000297 | 0.135998 | 0.136295 | 0.136295 | -10.563641 | 0.718392 | 0.717917 | 3.248766 | -10.698414 | 0.041817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.063828706267965, -0.0039656046390418, -0.0561362081834241], [-2.5305240658767474, 4.387979256973664, 0.0318107633677911], [0.0416081999499494, 0.005188727690022, 10.318642601560889]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.045959557795029,0.0,-0.07750279382882458],[-2.518216698594728,4.375991576460391,0.040379056128483595],[0.0,0.0,10.47095853]],"pbc":[true,true,true],"a":5.04655472,"b":5.04899476,"c":10.47095853,"alpha":89.54177529,"beta":90.8... | 1.561692 | 3.248766 | [
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-0.... | 1 | 1 | 0.275774 | 1.413548 | 0.252554 | 1.409091 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-3bad0e92da98405e8bd2bdb5ef19d788 | Na3 As1 | Na3 As1 | P-3m1 | 164 | 0.009477 | 2026-01-30 15:31:40 | 1,064 | 2.090736 | 2.093536 | 3.569245 | 0.0028 | 1.475709 | 1.478509 | 1.478509 | -10.066819 | 0.498174 | 0.498391 | 0.472873 | -10.127217 | 0.069795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.121446015278684, 0.0169548503825831, -0.0107248086905757], [-2.574960835468232, 4.427813238304131, 0.0093960830805676], [0.0276359343407783, -0.0155525834983326, 5.561893365359773]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.10673848217941,0.0,-0.03671888152948101],[-2.5821551945284162,4.422316181775388,0.03504733828185996],[0.0,0.0,5.68062698]],"pbc":[true,true,true],"a":5.10687049,"b":5.121096969999999,"c":5.68062698,"alpha":89.60788084,"beta":... | 0.489813 | 0.498391 | [
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-0.0295328... | 1 | 1 | 0.731662 | 1.407336 | 0.65526 | 1.363499 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_4175940_GaAs | Ga1 As1 | Ga4 As4 | F-43m | 216 | 0.000005 | 2026-01-30 01:10:58 | 1,064 | 3.685855 | 3.691128 | 3.690588 | 0.005273 | 0.00054 | 0.004734 | 0.005273 | -8.272091 | 0.346446 | 0.343838 | 0.344444 | -8.371442 | 0.000343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.503554128148405, 3.391661184e-06, 2.0203195139351204], [1.1682831957845938, 3.303398178026361, 2.0217568287438126], [0.0011902517280249, 6.1118426158e-06, 4.046214364393384]], "pbc": [true, true, true], "a": 4.0443271... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5143256187438965, 0.0, 2.0267114639282227], [1.171476861976671, 3.3155298889795604, 2.028838157653809], [0.0, 0.0, 4.061086177825928]], "pbc": [true, true, true], "a": 4.056851477756827, "b": 4.059714368378104, "c": 4... | 0.344909 | 0.346446 | [
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0.027803782325... | 1 | 1 | 0.09259 | 0.245132 | 0.092133 | 0.245791 | mattergen | mattergen_base |
cd-251023-50d31e7db4ad4bfaa7c1df8d115e58fb | K1 Te2 | K1 Te2 | P-1 | 2 | 0.008022 | 2026-01-30 06:49:30 | 1,064 | 2.33944 | 2.092408 | 2.006192 | 0.247032 | 0.086217 | 0.333248 | 0.333248 | -8.868218 | 0.824791 | 1.872077 | 0.178622 | -8.992331 | 0.029086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.754560873336802, -0.0992144600287197, -0.0170137329400356], [-1.8801128177286741, 5.0387818797619, -0.8278569280942604], [-0.0191970191087694, 0.0342807429571403, 4.982642486103739]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.149120244253313,0.0,-0.001455619766931749],[-1.9290792357064719,4.880039205808029,-0.846906766973481],[0.0,0.0,4.86837586]],"pbc":[true,true,true],"a":5.14912045,"b":5.315390899999999,"c":4.86837586,"alpha":99.16806961000002,... | 0.958497 | 1.872077 | [
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0.04185... | 1 | 1 | 0.651913 | 0.699929 | 0.834021 | 0.711574 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a2768a485e654937b7307aa4b41af0d2 | Rb3 Sb1 | Rb12 Sb4 | Fm-3m | 225 | 0.006601 | 2026-01-30 00:53:07 | 1,064 | 3.190104 | 3.146126 | 3.23567 | 0.043978 | 0.089544 | 0.045566 | 0.089544 | -8.258457 | 0.215322 | 0.163741 | 0.231652 | -8.318857 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.654776034816322, -0.0087501812219855, -2.6740982765516423], [-1.0982872848177274, 5.697956837049929, -2.3344629546360394], [-0.5400673783576032, -1.0073022245327836, 6.172316140798735]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.537138692293217,0.0,-2.6046587591046655],[-0.932924813109739,4.8440491582775955,-1.9887417975391284],[0.0,0.0,7.13586454]],"pbc":[true,true,true],"a":6.1191627,"b":5.318858419999999,"c":7.13586454,"alpha":111.95658209,"beta":... | 0.203572 | 0.231652 | [
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mtgn_3512805_K1Na2Sb1 | K1 Na2 Sb1 | K4 Na8 Sb4 | Fm-3m | 225 | 0.002223 | 2026-01-30 11:29:29 | 1,064 | 3.026183 | 3.026594 | 3.026394 | 0.000411 | 0.0002 | 0.000211 | 0.000411 | -9.557998 | 0.175171 | 0.17485 | 0.174812 | -9.550317 | 0.000097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.697300880180164, 0.0021622289803879, 2.7086363763631542], [1.5661958240660403, 4.4297079746381955, 2.704794339538724], [0.0030262240174897, 0.004070460269126, 5.4218396244146385]], "pbc": [true, true, true], "a": 5.42... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.785833082267889, 0.001312647058152698, 2.7593132785237704], [1.59546913800964, 4.515193600686528, 2.7543673775815773], [0.0019639667706226513, 0.0020961070977655615, 5.525220248561374]], "pbc": [true, true, true], "a"... | 0.174944 | 0.175171 | [
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-0.... | 1 | 1 | 0.447808 | 0.576285 | 0.332292 | 0.461644 | mattergen | mattergen_base |
mtgn_6099426_ | Cs1 Na1 Li1 Sb1 | Cs3 Na3 Li3 Sb3 | R3m | 160 | 0.003306 | 2026-01-30 16:07:38 | 1,064 | 2.765497 | 2.699289 | 3.113796 | 0.066209 | 0.414507 | 0.348298 | 0.414507 | -10.04082 | 0.389713 | 0.435615 | 0.486336 | -10.19026 | 0.054577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.760674017453021, 0.0025496849946756, 1.709321736053034], [2.0715977340573306, 4.286794110124912, 1.7119254089276805], [0.027740159404259, 0.0126651454478503, 7.407598214683586]], "pbc": [true, true, true], "a": 5.0582... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.641025634858264, 0.0020427298363160764, 1.6653590028138596], [2.0195403037418553, 4.174712495843476, 1.6667699652452246], [-0.11257886822815, -0.07736903509222998, 7.606079882128761]], "pbc": [true, true, true], "a": ... | 0.437221 | 0.486336 | [
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-0.... | 1 | 1 | 0.430574 | 0.343119 | 0.427354 | 0.341475 | mattergen | mattergen_base |
cd-251023-01201608851d43df95e2bfb82fc1755e | Rb1 Na2 As1 | Rb3 Na6 As3 | R3m | 160 | 0.004807 | 2026-01-30 13:28:04 | 1,064 | 2.85389 | 2.822378 | 3.045726 | 0.031512 | 0.223348 | 0.191836 | 0.223348 | -9.644806 | 0.394829 | 0.323911 | 0.832494 | -9.790051 | 0.043447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7172064014711665, 0.0027344665610729, -1.841172805327287], [-2.7193582601973576, 4.272387316536491, 0.000380665972046], [-0.0474723945591607, -0.0343339111064137, 6.856158356963002]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.687577865957491,0.0,-1.825935126795959],[-2.7037323210153668,4.244115505440625,0.0029593746194911527],[0.0,0.0,6.92053497]],"pbc":[true,true,true],"a":5.030648599999999,"b":5.032165900000001,"c":6.92053497,"alpha":89.96630483... | 0.517078 | 0.832494 | [
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-0.03446... | 1 | 1 | 0.25033 | 0.920601 | 0.224157 | 0.914513 | crystal-diffusers | test_08-25_11-04/epoch=134-step=2160.ckpt |
mtgn_586698_K1Rb1Te1 | K1 Rb1 Te1 | K4 Rb4 Te4 | F-43m | 216 | 0.008193 | 2026-01-30 00:02:55 | 1,064 | 2.051687 | 2.051735 | 2.051711 | 0.000049 | 0.000024 | 0.000024 | 0.000049 | -8.162605 | 0.010869 | 0.010869 | 0.010869 | -8.19832 | 0.000106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.118996628664154, -0.0003947718428671, 2.9613891710500027], [1.703279336764448, 4.827907109149545, 2.9597916672611895], [-0.0029383953792999, -0.0014692670216857, 5.913135852734343]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.168260673351341, -0.00037315578205712854, 2.991754142263246], [1.7198522762137007, 4.872866501302879, 2.989868669106632], [-0.0014253690709546516, -0.0007261639677323507, 5.9711027116969255]], "pbc": [true, true, true... | 0.010869 | 0.010869 | [
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-0.... | 1 | 1 | 0.107723 | 0.173101 | 0.066423 | 0.166224 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_1393574_Tl1Sn1Hg1Sb1 | Tl1 Sn1 Hg1 Sb1 | Tl2 Sn2 Hg2 Sb2 | Cm | 8 | 0.004741 | 2026-01-30 18:56:10 | 1,064 | 5.928773 | 5.920905 | 5.244374 | 0.007867 | 0.676532 | 0.684399 | 0.684399 | -10.301831 | 2.840166 | 2.71347 | 3.715906 | -10.748864 | 0.01988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.065394848576222, -0.0021192072899941, 1.2780951178222926], [1.8471709605865387, 3.6199419341689354, 1.2819504226382372], [-0.1617014229157802, -0.0990259250879671, 8.441171502093454]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.12628913863965, 0.0018324731702988213, 1.230123735976124], [1.8785344385970277, 3.6740834130741984, 1.2332446144935258], [-0.37532294711898573, -0.23198981700392043, 8.807098012954969]], "pbc": [true, true, true], "a"... | 3.089847 | 3.715906 | [
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0.02793417... | 1 | 1 | 1.055763 | 3.675791 | 1.073493 | 3.973926 | mattergen | mattergen_base |
mtgn_4026365_K2O | K2 O1 | K8 O4 | Fm-3m | 225 | 0.000012 | 2026-01-30 16:22:53 | 1,064 | 1.883524 | 1.883312 | 1.883046 | 0.000212 | 0.000266 | 0.000478 | 0.000478 | -10.120686 | 0.007937 | 0.007912 | 0.007886 | -10.244338 | 0.000362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9408889140283807, 0.0012670583088043, -2.2695068591839664], [-2.627849074042508, 3.7159173067132962, -0.0032452000033898], [-0.002308310103466, 0.0012293526014357, 4.551599535272928]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.962782930584387, 0.000275671561961902, -2.2821397065465185], [-2.644383026996035, 3.7408980926608164, -0.004985559779113442], [-0.000527187847921532, 0.0004006217064257937, 4.5800505344760944]], "pbc": [true, true, tr... | 0.007912 | 0.007937 | [
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mtgn_4049331_CsNaI2 | Cs1 Na1 I2 | Cs3 Na3 I6 | R-3m | 166 | 0.00228 | 2026-01-30 19:23:44 | 1,064 | 1.870672 | 1.869442 | 1.890189 | 0.00123 | 0.020747 | 0.019517 | 0.020747 | -10.752052 | 0.003555 | 0.003557 | 0.003756 | -10.820938 | 0.004197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.737890123899578, 0.002567045940153, 1.3678579554183026], [2.1751526686412035, 4.208607795168873, 1.3696487551119294], [-0.0147898276376141, -0.0108842762006084, 8.931510326874935]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.715290230118338, -0.0005845923177051636, 1.362076257536337], [2.1618679200000996, 4.190250898193425, 1.3642711593283883], [-0.14091015028563375, -0.08696438380046355, 9.330420218817974]], "pbc": [true, true, true], "a... | 0.003623 | 0.003756 | [
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-0.0322... | 1 | 6 | 0.080151 | 0.030679 | 0.069107 | 0.024388 | mattergen | mattergen_base |
mtgn_4138557_TlHgSb2 | Tl1 Hg1 Sb2 | Tl1 Hg1 Sb2 | Pmm2 | 25 | 0.008589 | 2026-01-30 19:02:00 | 1,064 | 3.827268 | 5.242797 | 3.415675 | 1.415529 | 1.827122 | 0.411593 | 1.827122 | -10.582486 | 1.464883 | 0.633498 | 3.890724 | -10.775748 | 0.019987 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1939137931565624, 0.0136173073064845, -0.0367379496065194], [-0.0227083658483108, 4.180779763023933, -0.0486906973145601], [0.084798579414882, 0.1042832293091922, 8.844305389790616]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2114857116846007, 0.017499790575506408, -0.03587184182576624], [-0.017572525667584014, 4.186858362943369, -0.053396855123428705], [0.09440583454451051, 0.10110502775938471, 9.437404260003015]], "pbc": [true, true, tru... | 1.996368 | 3.890724 | [
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0.01... | 1 | 1 | 2.422185 | 3.969978 | 2.31115 | 4.286875 | mattergen | mattergen_base |
cd-251030-12712c12b62744cbb2b0d9208fe525a6 | K1 As1 Pb1 | K1 As1 Pb1 | P3m1 | 156 | 0.007988 | 2026-01-30 17:31:23 | 1,064 | 4.565142 | 4.563756 | 3.183984 | 0.001386 | 1.379772 | 1.381158 | 1.381158 | -10.253044 | 1.232284 | 1.237687 | 1.48834 | -10.493193 | 0.020328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.326101162202693, 0.0062356913234697, -0.0145111120825633], [-2.1632008775527383, 3.743047009619523, 0.0059570623167571], [0.0041626141461442, -0.0011340928620765, 6.182995889682314]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.338924189966839,0.0,-0.018073071613718444],[-2.1750366360867264,3.767482111753491,0.008458712449301005],[0.0,0.0,6.43501409]],"pbc":[true,true,true],"a":4.33896183,"b":4.350261760000001,"c":6.43501409,"alpha":89.8885931799999... | 1.319437 | 1.48834 | [
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0.008149... | 1 | 1 | 1.512264 | 0.914144 | 1.453532 | 0.862499 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3686336_Rb1Zn1Sb1 | Rb1 Zn1 Sb1 | Rb1 Zn1 Sb1 | P-6m2 | 187 | 0.000008 | 2026-01-29 21:28:32 | 1,064 | 1.401307 | 1.399687 | 2.457205 | 0.00162 | 1.057518 | 1.055898 | 1.057518 | -7.344988 | 1.602861 | 1.602537 | 0.018883 | -7.502939 | 0.000185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.568033995262266, -0.0002752792037138, -0.0006174246406318], [-2.2840027779739644, 3.955783094446087, -0.0014400741998843], [0.0003503852222773, 0.0001510505294611, 5.710324827958037]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.604254847815994, -0.00034662003680779, -0.0007491208322450264], [-2.302172828579716, 3.98812201198869, -0.0011709820232029403], [0.00019085013160668752, 0.00045555714071933277, 5.730824509231246]], "pbc": [true, true,... | 1.07476 | 1.602861 | [
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-0.... | 1 | 1 | 0.649018 | 0.229036 | 0.637492 | 0.217636 | mattergen | mattergen_base |
cd-251023-fbdd42033662435e869d103ce9401563 | K4 As1 | K8 As2 | Cmmm | 65 | 0.007113 | 2026-01-30 16:02:42 | 1,064 | 2.80683 | 2.630304 | 3.006721 | 0.176526 | 0.376417 | 0.199891 | 0.376417 | -9.936269 | 1.13833 | 1.364918 | 1.832395 | -10.163202 | 0.010526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.793496669250227, 0.0044261409343165, -0.0091817282867401], [-0.0076130369398658, 5.332869265670433, -1.9212743472540807], [0.0176030544360267, -0.1098687157072292, 8.04616251900157]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.6715221188720415,0.0,-0.022439529825009775],[-0.007142089966774893,5.310125967211918,-1.9220488145649017],[0.0,0.0,8.35346043]],"pbc":[true,true,true],"a":5.67156651,"b":5.64727903,"c":8.35346043,"alpha":109.8981713,"beta":90... | 1.445214 | 1.832395 | [
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-0.04025199... | 1 | 1 | 0.305134 | 1.479433 | 0.297516 | 1.471295 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_989226_Cs1Rb1Se1 | Cs1 Rb1 Se1 | Cs4 Rb4 Se4 | F-43m | 216 | 0.007413 | 2026-01-30 01:53:37 | 1,064 | 2.034648 | 2.034771 | 2.034623 | 0.000123 | 0.000147 | 0.000025 | 0.000147 | -8.472079 | 0.009609 | 0.009608 | 0.009609 | -8.439731 | 0.000109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.073051736317183, 0.0002244762698455, 2.9273479145534105], [1.6894446696684153, 4.785566066250077, 2.927191771980055], [-0.0008884287287208, -0.0004035831485987, 5.856889281422789]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1011197194972056, 5.926000748508351e-05, 2.9432268877907313], [1.6987115955708492, 4.812143117664787, 2.9429370522978937], [-0.00041913766129405357, -0.00023314225720913383, 5.887837337000485]], "pbc": [true, true, tr... | 0.009608 | 0.009609 | [
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-0.093233... | 1 | 1 | 0.131519 | 0.192335 | 0.121828 | 0.190617 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_984142_Pb1Se1 | Pb1 Se1 | Pb4 Se4 | Fm-3m | 225 | 0 | 2026-01-30 01:22:22 | 1,064 | 5.322764 | 5.321993 | 5.319659 | 0.000771 | 0.002334 | 0.003105 | 0.003105 | -8.226015 | 0.33229 | 0.332282 | 0.332531 | -8.327572 | 0.000027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7741496398420376, -0.0032699228435527, 2.1747462552003047], [1.2588202656552057, 3.5545772354112026, 2.179712761800458], [0.0028146305579422, -0.0038091879064491, 4.354790437856409]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8143922771701404, -0.003390189888333739, 2.1969436279890098], [1.2720986913486736, 3.59206871949485, 2.2020705582340745], [0.0027559314405222533, -0.0037782408759754076, 4.3993935167301395]], "pbc": [true, true, true]... | 0.332367 | 0.332531 | [
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0.04652626148... | 1 | 1 | 0.313202 | 0.026597 | 0.309414 | 0.027922 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-b528ef0ab5db48c8875954a5945e5760 | Ba1 Hg1 Sb1 | Ba1 Hg1 Sb1 | P-6m2 | 187 | 0.002682 | 2026-01-30 01:47:22 | 1,064 | 4.554978 | 4.585834 | 3.34327 | 0.030855 | 1.242564 | 1.211708 | 1.242564 | -8.10384 | 1.87137 | 1.878023 | 1.072872 | -8.406669 | 0.006727 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.019647462439829, 0.0080299545241524, -0.0003313628463733], [-2.5366922250878883, 4.372401965992853, -0.0014607631423227], [-0.0020788659478466, 0.0038534458239482, 4.675381060170472]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.112660891923258,0.0,0.0019400266151622342],[-2.5908275419104028,4.436155366750592,-0.006296046397036018],[0.0,0.0,4.76223408]],"pbc":[true,true,true],"a":5.11266126,"b":5.13730488,"c":4.76223408,"alpha":90.07021911,"beta":89.... | 1.607422 | 1.878023 | [
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0.01910560... | 1 | 1 | 0.973844 | 1.127871 | 0.95415 | 1.120038 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251116-fedcc1d73cde411ea5fbcbd823a1b736 | Rb1 Te2 | Rb2 Te4 | Cmmm | 65 | 0.002876 | 2026-01-30 06:48:19 | 1,064 | 2.723317 | 2.333435 | 1.94592 | 0.389882 | 0.387515 | 0.777397 | 0.777397 | -8.875272 | 0.033966 | 0.022778 | 0.010201 | -8.949574 | 0.022147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.304894497926441, 0.0008394999764012, 0.0001961195159598], [-2.626954202729019, 5.3370925182575, 0.0031594854410263], [-0.0035955739093129, 0.0046948663969862, 4.55019715368843]], "pbc": [true, true, true], "a": 5.3048... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.19403916353038,0.0,0.004391486680568995],[-2.57284605768966,5.179314781642095,-0.0036857440745633],[0.0,0.0,4.89256425]],"pbc":[true,true,true],"a":5.19404102,"b":5.78315243,"c":4.89256425,"alpha":90.036516,"beta":89.95155724... | 0.022315 | 0.033966 | [
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0.0126094... | 1 | 1 | 0.514566 | 0.467914 | 0.536104 | 0.518283 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_612465_Te1I4 | Te1 I4 | Te2 I8 | Cmmm | 65 | 0.006182 | 2026-01-30 11:46:38 | 1,064 | 4.763115 | 6.05363 | 5.599412 | 1.290515 | 0.454218 | 0.836297 | 1.290515 | -9.465742 | 1.439468 | 2.471121 | 2.196114 | -9.651306 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.295690917444037, -1.12280606896e-05, -0.0005370151354883], [-0.0007675908142391, 6.949369685470599, -0.7373961963316767], [0.0015656685841369, 0.2422779832782252, 6.923607124170694]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.253175527321325, 0.00014040650372740344, -0.001062926440416744], [-0.0007625640222225571, 7.3693639957426695, -1.29304554964345], [0.0010503820135201371, -0.24451415478991187, 7.426212220640984]], "pbc": [true, true, ... | 2.035568 | 2.471121 | [
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0.12784... | 1 | 1 | 0.238818 | 0.109034 | 0.408688 | 0.237212 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3298676_Mg1Se1 | Mg1 Se1 | Mg4 Se4 | F-43m | 216 | 0.000817 | 2026-01-29 21:23:00 | 1,064 | 2.29999 | 2.300186 | 2.299838 | 0.000196 | 0.000348 | 0.000152 | 0.000348 | -7.507787 | 0.007435 | 0.007434 | 0.007435 | -7.547651 | 0.000242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.624747699488054, 0.0014046275702675, 2.0849597278439136], [1.2085277164470434, 3.4194787764689183, 2.0861614212295456], [0.0022489105200735, 0.0013745018080269, 4.1814133814578955]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6765500448846313, 0.0008600460035154733, 2.113278034960404], [1.2252380413512525, 3.46928827822552, 2.1145447663016363], [0.0012625511181827633, 0.000733435149916557, 4.23997696315503]], "pbc": [true, true, true], "a"... | 0.007435 | 0.007435 | [
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0.029... | [
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0.0303159... | 1 | 1 | 0.003658 | 0.052575 | 0.00494 | 0.062042 | mattergen | mattergen_base |
mtgn_789947_Zn1O1 | Zn1 O1 | Zn4 O4 | F-43m | 216 | 0.002781 | 2026-01-30 07:56:36 | 1,064 | 1.653392 | 1.653359 | 1.653569 | 0.000034 | 0.00021 | 0.000177 | 0.00021 | -8.912392 | 0.218188 | 0.218162 | 0.217923 | -9.092482 | 0.000297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.823158877578932, 0.0001885417328561, 1.6255745546965348], [0.9407301394112381, 2.661469074307502, 1.626747822259217], [0.0004514257531681, -2.78423328311e-05, 3.2585290454649134]], "pbc": [true, true, true], "a": 3.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8379604435031194, -0.0001950184281860536, 1.6332575281364183], [0.9452380021055915, 2.6753118648133865, 1.6345436605392378], [-0.0003220210807579317, -0.00044601545503771185, 3.275277250415103]], "pbc": [true, true, t... | 0.218091 | 0.218188 | [
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-0.... | 0 | 0 | 0.066235 | 0.264073 | 0.068948 | 0.271371 | mattergen | mattergen_base |
mtgn_4066593_NaAgSb | Na1 Ag1 Sb1 | Na1 Ag1 Sb1 | P-6m2 | 187 | 0.004717 | 2026-01-30 06:22:48 | 1,064 | 2.645055 | 2.828953 | 2.820645 | 0.183898 | 0.008307 | 0.17559 | 0.183898 | -8.926579 | 0.031871 | 0.926916 | 0.924576 | -8.938665 | 0.000241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4825046130080297, 0.0001454262497282, 0.0010887350396936], [0.0005884037009523, 4.134130398227246, -2.392198944902277], [-0.0013656965235772, 0.0035181691066467, 4.777039197921122]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5622182753324503, 0.00010765396530865164, 0.001133559597134979], [0.0005380839224330096, 4.2139442473696205, -2.4393668359834444], [-0.0013655362813729303, 0.002986025456285965, 4.870192772852312]], "pbc": [true, true... | 0.627787 | 0.926916 | [
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0.005573... | [
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0.0102... | 1 | 6 | 0.50131 | 0.768938 | 0.417793 | 0.784247 | mattergen | mattergen_base |
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