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cd-251023-4d17b5f63d514fedb4028530acabff47 | Hg7 Te7 | Hg4 Te4 | F-43m | 216 | 0.000019 | 2026-01-15 16:26:04 | 1,064 | 4.105691 | 3.733236 | 4.350025 | 0.372454 | 0.616789 | 0.244334 | 0.616789 | -25.420614 | 1.786252 | 1.546045 | 1.446624 | -26.292517 | 0.003435 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.545114813583629, 0.0128122931486376, 0.0069619357824105], [-3.285519853664554, 7.243754198791552, 1.0424344980965434], [-0.0150140704461791, -0.0115339637393155, 10.35973977779892]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.665236349712673,0.0,0.01673153304126522],[-3.358739917637312,7.384903857862075,1.0624024745837382],[0.0,0.0,10.52478909]],"pbc":[true,true,true],"a":6.665257350000001,"b":8.18209251,"c":10.52478909,"alpha":82.53937382,"beta":... | 1.592974 | 1.786252 | [
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cd-251118-396be01aeec247cc98f005a2a91ea378 | Cs2 S1 | Cs8 S4 | Fm-3m | 225 | 0.000048 | 2026-01-15 15:41:10 | 1,064 | 2.038864 | 2.037956 | 2.038594 | 0.000908 | 0.000638 | 0.00027 | 0.000908 | -8.867011 | 0.008117 | 0.008121 | 0.008118 | -8.797528 | 0.002605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.022469390134126, 0.0150687890234702, 2.8708362819241406], [1.6669337213299262, 4.731438132648628, 2.8711794787027958], [0.013833813515162, 0.0139847637817808, 5.781746615228333]], "pbc": [true, true, true], "a": 5.785... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.060133472560088,0.0,2.874535748066387],[1.6671499143448423,4.725266449494498,2.8715691599428212],[0.0,0.0,5.81358559]],"pbc":[true,true,true],"a":5.81961395,"b":5.775243830000001,"c":5.81358559,"alpha":60.18372581,"beta":60.4... | 0.008119 | 0.008121 | [
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cd-251105-9b76f2a84b944e4ba5c5f70733856220 | Mo2 W1 Se6 | Mo2 W1 Se6 | P1 | 1 | 0.000031 | 2026-01-16 04:30:55 | 1,064 | 4.327858 | 4.32817 | 3.150471 | 0.000312 | 1.177699 | 1.177387 | 1.177699 | -61.485724 | 0.103203 | 0.103219 | 0.019108 | -61.327473 | 0.065506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2872661126593505, -9.87342571338e-05, 0.0295265701991783], [1.6434624174581054, 2.8467511797912683, 0.0435328976653806], [0.0720509220642568, 0.1171073405077393, 21.22162400089431]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.325792429252671,0.0,0.021156432688297564],[1.6628489149865688,2.8802121085095105,0.025794356549165894],[0.0,0.0,24.12595767]],"pbc":[true,true,true],"a":3.32585972,"b":3.32586134,"c":24.12595767,"alpha":89.55562712,"beta":89.... | 0.075177 | 0.103219 | [
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0.2201079329... | 6 | 6 | 0.873529 | 0.05303 | 0.880826 | 0.065091 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-b56a980504834499903643c4a6ff2e96 | Ba3 P2 | Ba3 P2 | P-3m1 | 164 | 0.009728 | 2026-01-16 00:59:03 | 1,064 | 3.722922 | 3.707372 | 3.141578 | 0.01555 | 0.565793 | 0.581343 | 0.581343 | -21.275831 | 0.360201 | 0.38975 | 0.345129 | -21.369549 | 0.009667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.423041262314166, -0.0049220191482294, 0.0030377553327896], [-2.707210891511991, 4.700121267589029, 0.0037766972888972], [-0.0059136936807692, -0.0108267180129178, 7.070628643661284]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.411882030366011,0.0,0.00749475822006433],[-2.697396819652842,4.673531304712071,0.008618480362906496],[0.0,0.0,7.08807591]],"pbc":[true,true,true],"a":5.41188722,"b":5.39610218,"c":7.08807591,"alpha":89.90848899000001,"beta":8... | 0.365027 | 0.38975 | [
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0.0673... | 6 | 6 | 0.324506 | 0.422292 | 0.322713 | 0.421792 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-832cdc2ea4cd48d1871e4547ee88b350 | Ga2 Cu2 Ge2 Se8 | Ga2 Cu2 Ge2 Se8 | I-4 | 82 | 0.000042 | 2026-01-16 09:39:02 | 1,064 | 3.470296 | 3.471891 | 3.624972 | 0.001596 | 0.153081 | 0.154677 | 0.154677 | -55.711053 | 0.196093 | 0.196291 | 0.252636 | -56.685375 | 0.01125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.565728680607584, -0.0088321826827504, -0.001459405489856], [0.0075424141242874, 5.563269584522381, 0.001263920867855], [0.0029008011130825, -0.0037719245098197, 10.692756426024394]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.632249353912126,0.0,-0.0030133331154189027],[0.016560375326502032,5.628302106633149,0.003270651579902236],[0.0,0.0,10.8612691]],"pbc":[true,true,true],"a":5.63225016,"b":5.62832742,"c":10.8612691,"alpha":89.96670511,"beta":90... | 0.215007 | 0.252636 | [
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0.00810761... | 1 | 1 | 0.146037 | 0.232484 | 0.148748 | 0.230586 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c1e6fbc0274e4e139f5052059d83de74 | Rb3 Sb1 Te3 | Rb3 Sb1 Te3 | P31m | 157 | 0.001606 | 2026-01-16 02:14:54 | 1,064 | 2.331384 | 2.706834 | 2.706797 | 0.37545 | 0.000037 | 0.375413 | 0.37545 | -21.55162 | 0.027409 | 0.033933 | 0.033933 | -21.771275 | 0.033477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913537382168087, -0.008272988773575, 0.0055361593948424], [0.0208492810059915, 7.545362709504145, -4.346668375106077], [-0.007879405707774, -0.0039602589007102, 8.706656021977366]], "pbc": [true, true, true], "a": 4.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.684571655638189,0.0,0.009948825629516683],[0.02932614630395959,7.86183440145574,-4.525425421382678],[0.0,0.0,9.07192464]],"pbc":[true,true,true],"a":4.68458222,"b":9.071316079999999,"c":9.07192464,"alpha":119.92539887,"beta":... | 0.031758 | 0.033933 | [
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cd-251105-ff830af0c8f8406a88c283d22bc6fd86 | Al1 Ga1 As2 | Al1 Ga1 As2 | P-4m2 | 115 | -0 | 2026-01-16 08:33:16 | 1,064 | 3.283149 | 3.281994 | 3.150835 | 0.001155 | 0.131159 | 0.132313 | 0.132313 | -17.651449 | 0.410079 | 0.413986 | 0.498661 | -17.752495 | 0.000286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.041405206257369, -0.0002467252514343, 1.48716706987e-05], [0.000666818405061, 4.041387448626922, -0.0001436747537186], [0.0001775070090024, 0.0001844769461635, 5.700990309726589]], "pbc": [true, true, true], "a": 4.04... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.059226298470543,0.0,-0.00011143078158828318],[0.000917565914918441,4.059099156927695,-0.00027571036291214047],[0.0,0.0,5.72675081]],"pbc":[true,true,true],"a":4.0592263,"b":4.05909927,"c":5.72675081,"alpha":90.00389176,"beta"... | 0.440909 | 0.498661 | [
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0.061237801... | 1 | 1 | 0.044793 | 0.173015 | 0.047746 | 0.173468 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-bbdde011587343b3835ecdd14ecde3d9 | Hg3 S3 | Hg9 S9 | R3m | 160 | 0.000048 | 2026-01-16 01:14:41 | 1,064 | 3.08142 | 3.268827 | 3.637577 | 0.187407 | 0.36875 | 0.556157 | 0.556157 | -13.588864 | 1.110202 | 1.011204 | 1.677339 | -14.068739 | 0.000828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.093486851091414, -0.0019562750467883, 0.8301242550461997], [-1.956602826212818, 3.593787887325354, -0.8326353779696092], [-0.0001989066242304, 0.0028212507947245, 10.533993362279164]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1636711506713375,0.0,0.8436553270246742],[-1.9882117951369567,3.656777685789861,-0.8471454379093587],[0.0,0.0,10.70470023]],"pbc":[true,true,true],"a":4.24828339,"b":4.24766578,"c":10.70470023,"alpha":101.50408944,"beta":78.5... | 1.266248 | 1.677339 | [
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0.038... | 6 | 6 | 0.117272 | 0.297437 | 0.132667 | 0.511743 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_876386_Ti6Nb2Mo2O1 | Ti6 Nb2 Mo2 O1 | Ti12 Nb4 Mo4 O2 | Amm2 | 38 | null | 2025-12-31 04:48:04 | 1,064 | 5.223739 | 4.587484 | 4.717989 | 0.636254 | 0.130505 | 0.505749 | 0.636254 | -99.20554 | 4.117444 | 4.296581 | 4.860619 | -98.667511 | 0.051445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37369490409519, -0.0007918653689086, 0.0026648692634249], [0.0004327327126937, 4.27612602491188, 1.062870347180189], [-0.0038190716090812, 0.0492145691549102, 8.81159717284196]], "pbc": [true, true, true], "a": 4.3736... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448294188188436, -0.000890763569382591, 0.0024094854892334557], [0.0002754622559810287, 4.255635008979856, 1.064980796761524], [-0.004854377891211182, -0.11460254463166701, 9.488089408625473]], "pbc": [true, true, tru... | 4.424882 | 4.860619 | [
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0.016403674011925... | 6 | 6 | 0.478244 | 1.845517 | 0.474121 | 1.982921 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
cd-251124-52001802e59347b28cabf0274d320670 | Mo5 | Mo2 | Im-3m | 229 | 0.000043 | 2026-01-15 15:12:03 | 1,064 | 6.680267 | 6.481145 | 7.196616 | 0.199122 | 0.715471 | 0.516349 | 0.715471 | -54.716406 | 0.865661 | 1.109657 | 0.654127 | -54.244968 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.675284762507711, -0.0035852468549033, -0.434012299999292], [-0.8480741952919812, 2.5373320937427, 0.4340174331535843], [-0.010257720866444, 0.0074039419231997, 11.221866582217157]], "pbc": [true, true, true], "a": 2.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.7087430442652125,0.0,-0.4393843393743206],[-0.8552363866924129,2.570186115194133,0.43938811757247387],[0.0,0.0,11.42500911]],"pbc":[true,true,true],"a":2.74414786,"b":2.74414793,"c":11.42500911,"alpha":80.78624105,"beta":99.2... | 0.876482 | 1.109657 | [
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0.474761880093... | 6 | 6 | 0.729222 | 2.244812 | 0.767603 | 2.392974 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251119-01fe549ea0e84d17ae9f853c69d056ff | K6 As2 | K6 As2 | P6_3/m | 176 | -0.003291 | 2026-01-15 21:43:17 | 1,064 | 2.431724 | 2.937856 | 2.927954 | 0.506132 | 0.009903 | 0.496229 | 0.506132 | -18.149143 | 0.476637 | 1.29089 | 1.278128 | -18.73144 | 0.016043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4232651768575675, 0.000321197783636, 0.0024911217706315], [0.0010378256354706, 7.431057525140554, -4.328571176528037], [-0.002677662612783, -0.0028588353620466, 8.605733765889239]], "pbc": [true, true, true], "a": 5.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.983365589898624,0.0,0.004317267792109913],[-0.0007846023353793637,7.74185811604915,-4.50351028583025],[0.0,0.0,8.95863848]],"pbc":[true,true,true],"a":4.98336746,"b":8.95644866,"c":8.95863848,"alpha":120.18695865999999,"beta"... | 1.015219 | 1.29089 | [
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cd-251116-afa1454d3b6241d1a5210fc81aaed1b8 | Li1 W1 N2 | Li1 W1 N2 | P-6m2 | 187 | 0.004023 | 2026-01-15 18:36:50 | 1,064 | 3.194849 | 3.195316 | 1.890944 | 0.000467 | 1.304372 | 1.303905 | 1.304372 | -33.796485 | 0.695025 | 0.694798 | 2.609305 | -34.110847 | 0.014162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.90216415097312, -8.70391619537e-05, 0.0086330201206889], [1.4512526788984372, 2.5131681813968534, -0.0101556930384068], [-0.0112691650571254, 0.0229145911823643, 5.1998983777398795]], "pbc": [true, true, true], "a": 2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.913467948844601,0.0,0.015456803852553415],[1.4569825602622968,2.52307439856626,-0.018730203921664863],[0.0,0.0,5.39957221]],"pbc":[true,true,true],"a":2.91350895,"b":2.91359802,"c":5.39957221,"alpha":90.36833119000002,"beta":... | 1.333043 | 2.609305 | [
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0.1062805837353... | 6 | 6 | 1.383168 | 0.791761 | 1.353356 | 0.764167 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251104-70e2659354ff40fa92480f09d2219132 | Mo9 W1 | Mo9 W1 | P4/mmm | 123 | 0.000061 | 2026-01-16 08:06:39 | 1,064 | 6.533474 | 6.531118 | 6.596378 | 0.002356 | 0.06526 | 0.062904 | 0.06526 | -111.33788 | 4.764785 | 4.76482 | 2.134808 | -110.619865 | 0.001981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.119649978588391, -0.0001575193548654, 0.0001270661010861], [6.69105150305e-05, 3.1196061057576516, -3.38985433892e-05], [0.0001822787612278, 0.0006906555670815, 15.70567907294275]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1709740886790274,0.0,0.00009152891213551799],[0.00022813755984915553,3.1710873970353695,-0.00017371588738331626],[0.0,0.0,15.85576871]],"pbc":[true,true,true],"a":3.1709740900000005,"b":3.1710874100000006,"c":15.85576871,"alp... | 3.888138 | 4.76482 | [
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0.4799388001990324... | 6 | 6 | 0.799521 | 2.196205 | 0.848681 | 2.317272 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251124-77e93ea6f0df4c7aae84cd4a3f98ca9e | Mo2 C1 N1 | Mo2 C1 N1 | P-6m2 | 187 | -0.001855 | 2026-01-15 18:48:17 | 1,064 | 5.472886 | 5.474134 | 3.674472 | 0.001247 | 1.799661 | 1.798414 | 1.799661 | -40.562196 | 0.509594 | 0.511213 | 1.823663 | -40.214432 | 0.00515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.88483322612233, -6.08466537289e-05, 2.01406537434e-05], [-1.4424004551213476, 2.498358044640362, -0.0001570823764214], [-2.45020978883e-05, 0.0004061267530271, 5.641016362428389]], "pbc": [true, true, true], "a": 2.88... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.909695939823429,0.0,0.00003205522622861423],[-1.4547785164679607,2.519714204542817,-0.00034369108696341783],[0.0,0.0,5.67378092]],"pbc":[true,true,true],"a":2.90969594,"b":2.90952579,"c":5.67378092,"alpha":90.00676813,"beta":... | 0.948157 | 1.823663 | [
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0.34849962... | 6 | 6 | 1.586193 | 0.840222 | 1.969214 | 0.819163 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251119-b1ee65c3455d4ba7b37f75151530136d | Hf2 Ga1 Ge1 As1 Se5 | Hf2 Ga1 Ge1 As1 Se5 | P3m1 | 156 | null | 2026-01-16 05:03:12 | 1,064 | 4.470188 | 4.469458 | 3.270225 | 0.00073 | 1.199233 | 1.199963 | 1.199963 | -58.692876 | 0.223335 | 0.223506 | 0.381273 | -58.937538 | 0.019924 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7680232133352156, -0.0001292979882787, 0.0158399511380954], [1.8837153958702844, 3.2631247829437764, -0.0041374832471822], [-0.0243210745978997, 0.023699996379876, 20.45356308233139]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7954117420998053,0.0,0.021067105362789277],[1.8975211979024003,3.286848288500137,-0.005897976877815285],[0.0,0.0,21.32556797]],"pbc":[true,true,true],"a":3.79547021,"b":3.7952593000000006,"c":21.32556797,"alpha":90.08903985,"... | 0.276038 | 0.381273 | [
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0.05939... | 6 | 6 | 1.139791 | 0.302844 | 1.144325 | 0.328144 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251029-fcdcc327f600487e8da58aef1cba4d9f | Cs1 Rb2 I3 | Cs1 Rb2 I3 | P-3m1 | 164 | 0.000058 | 2026-01-15 23:46:55 | 1,064 | 1.756903 | 1.756846 | 1.759036 | 0.000057 | 0.00219 | 0.002133 | 0.00219 | -16.46943 | 0.002903 | 0.002903 | 0.002928 | -16.439651 | 0.010001 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.355897807505894, 0.0094728130719395, -0.0004879485435783], [-2.688522747207762, 4.636298511428706, -0.0004866689872533], [0.0081981005110843, 0.0053835086344357, 13.139277676355972]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.545625151990237,0.0,-0.0029936331080042122],[-2.792262066763887,4.799732575855711,-0.0017247032310337936],[0.0,0.0,12.2057238]],"pbc":[true,true,true],"a":5.54562596,"b":5.552851809999999,"c":12.2057238,"alpha":90.01779594000... | 0.002911 | 0.002928 | [
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cd-251116-82c191aa5c744b9388c5fd7d80e155a1 | Rb4 Mo2 W2 N8 | Rb4 Mo2 W2 N8 | I-4 | 82 | null | 2026-01-16 09:44:13 | 1,064 | 2.672062 | 2.671348 | 1.692992 | 0.000715 | 0.978356 | 0.979071 | 0.979071 | -124.65631 | 1.935153 | 1.934735 | 2.513627 | -124.827568 | 0.008346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.036996456976987, -0.0001182676044158, 0.0027889230366139], [2.6157446019e-05, 6.037121431408633, 0.0043522424873324], [0.0004697424128083, -3.84924979162e-05, 8.74413065484397]], "pbc": [true, true, true], "a": 6.0369... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.033278177694566,0.0,0.002461929543295464],[0.00014407939503095735,6.033443342717319,0.0043741060689444534],[0.0,0.0,8.7352478]],"pbc":[true,true,true],"a":6.03327868,"b":6.03344493,"c":8.7352478,"alpha":89.9584619,"beta":89.9... | 2.127838 | 2.513627 | [
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0.0802966... | 6 | 6 | 0.63101 | 1.491878 | 0.611026 | 1.532105 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251120-7028e5df49124c4a9b9eb750d897a952 | Sn3 Se6 | Sn3 Se6 | P3m1 | 156 | 0.000116 | 2026-01-16 04:50:52 | 1,064 | 4.324258 | 4.321762 | 3.623049 | 0.002496 | 0.698713 | 0.701208 | 0.701208 | -35.592682 | 0.434745 | 0.430843 | 0.372808 | -35.928226 | 0.016785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.855534552760311, -0.0001231400031589, 0.0012268301756313], [-1.9280179401601159, 3.3387698179330845, -0.0040570691517653], [-0.0068728732429854, 0.0163072477552226, 18.55237427940917]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8856770909260345,0.0,0.002715803901934346],[-1.9429838357856146,3.3648867693644515,-0.00788088531574436],[0.0,0.0,19.05463618]],"pbc":[true,true,true],"a":3.88567804,"b":3.8855773399999998,"c":19.05463618,"alpha":90.1162097,"... | 0.412798 | 0.434745 | [
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0.08861... | 6 | 6 | 0.501143 | 0.443735 | 0.566166 | 0.463863 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-2f64a7e3c47945b7b24aab04b9d817bb | K1 Hg1 Bi1 | K1 Hg1 Bi1 | P-6m2 | 187 | 0.000048 | 2026-01-15 20:11:11 | 1,064 | 6.689528 | 6.739259 | 2.511335 | 0.049731 | 4.227924 | 4.178193 | 4.227924 | -5.947309 | 4.475375 | 4.440407 | 0.171761 | -6.194591 | 0.002851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.997830152405114, -0.0011824687788937, 0.0069502778933623], [2.499276629132567, 4.331655396467339, 0.0068424374567808], [0.0027724885983664, 0.0043706978153189, 5.372480086485866]], "pbc": [true, true, true], "a": 4.99... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.114497928341598,0.0,0.004196527090032111],[2.5586701241552174,4.4450709504426165,0.00196475254503113],[0.0,0.0,5.02247573]],"pbc":[true,true,true],"a":5.114499649999999,"b":5.12888413,"c":5.02247573,"alpha":89.97805136,"beta"... | 3.029181 | 4.475375 | [
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cd-251116-b1aeeeb514664981b0b0673be38818a6 | Ta1 Mo7 | Ta1 Mo7 | P4/mmm | 123 | -0.00001 | 2026-01-16 08:17:46 | 1,064 | 6.207394 | 4.390827 | 4.390969 | 1.816567 | 0.000143 | 1.816424 | 1.816567 | -88.95841 | 3.725163 | 3.64108 | 3.638889 | -88.341171 | 0.001546 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1247045730444496, -2.4211082319e-06, 1.71744545734e-05], [2.01264768925e-05, 6.2839344744955925, -1.80031117517e-05], [-3.3319372632e-06, 3.8526948241e-06, 6.2838614812772615]], "pbc": [true, true, true], "a": 3.12470... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1837753199442664,0.0,0.000018838447057441845],[0.000025608354024850738,6.37183780991,-0.000022161838961911027],[0.0,0.0,6.37185073]],"pbc":[true,true,true],"a":3.18377532,"b":6.371837810000001,"c":6.37185073,"alpha":90.000199... | 3.668377 | 3.725163 | [
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cd-251023-1e8dbc13f05749bf8111a0461674389b | Na4 Sb4 | Na8 Sb8 | I4/mmm | 139 | -0.001701 | 2026-01-16 06:55:20 | 1,064 | 0.993594 | 0.965417 | 0.954024 | 0.028178 | 0.011393 | 0.039571 | 0.039571 | -24.368194 | 4.886853 | 3.985741 | 3.611546 | -24.295717 | 0.029801 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.824411272275002, -0.0718144939383314, -3.09836045994808], [-3.6935727034099206, 5.452135699309858, -0.4402226766165873], [-0.0302166897267518, 0.0727751016458509, 6.59973367211311]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.981342279619598,0.0,-3.144062340195468],[-3.768333412420777,5.577603881401346,-0.5293616500886595],[0.0,0.0,6.75532855]],"pbc":[true,true,true],"a":6.75733553,"b":6.75205343,"c":6.75532855,"alpha":94.49660923000002,"beta":117... | 4.16138 | 4.886853 | [
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0.0017834... | 1 | 1 | 0.618759 | 1.421558 | 0.329194 | 1.467967 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251118-558f0980cfce43c28d701d55bb400c0b | W2 S4 | W2 S4 | P3m1 | 156 | 0.000001 | 2026-01-16 04:36:12 | 1,064 | 3.583208 | 3.583306 | 2.575412 | 0.000098 | 1.007893 | 1.007796 | 1.007893 | -47.441688 | 0.048797 | 0.048796 | 0.007028 | -47.373932 | 0.054492 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1750192260103, -3.98439396872e-05, -0.0108300789797098], [-1.5874342635836705, 2.749821081538448, 0.006983228603184], [-0.0063835199501435, -0.0037656915834661, 16.05561323504823]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.190710609027551,0.0,-0.011412774827910479],[-1.5952404225896595,2.763526110570937,0.00812863074001253],[0.0,0.0,18.12702787]],"pbc":[true,true,true],"a":3.19073102,"b":3.19091439,"c":18.12702787,"alpha":89.85404286000002,"bet... | 0.034874 | 0.048797 | [
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cd-251118-e339d5ed4d934a3881e4dd24a6656840 | K6 Te2 Se1 | K6 Te2 Se1 | P-62m | 189 | -0.00018 | 2026-01-15 18:26:03 | 1,064 | 2.174326 | 2.183187 | 2.183072 | 0.008861 | 0.000115 | 0.008747 | 0.008861 | -25.352515 | 0.019799 | 0.014337 | 0.014315 | -25.7924 | 0.014527 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.047301302790444, -0.0050534081319518, 0.0011139890931648], [0.0066523363109142, 7.709906398146964, -4.439061457248793], [-0.0018496712036616, -0.0091594956545854, 8.899367012044573]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.915781221532104,0.0,0.002213756648133886],[0.01306563431236907,7.906270560829382,-4.552739784334634],[0.0,0.0,9.14358968]],"pbc":[true,true,true],"a":4.91578172,"b":9.12341627,"c":9.14358968,"alpha":119.93498629,"beta":89.974... | 0.01615 | 0.019799 | [
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cd-251023-3df14f3ae6d7467bb748968b8274db29 | Cs6 Te2 Se1 | Cs6 Te2 Se1 | P-62m | 189 | -0.000453 | 2026-01-15 18:15:03 | 1,064 | 2.200703 | 2.236404 | 2.236046 | 0.035701 | 0.000358 | 0.035343 | 0.035701 | -24.161716 | 0.017131 | 0.014197 | 0.014199 | -24.068029 | 0.006034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.57534673319017, -0.0001668898170204, -0.0013445237352032], [-0.0004798992044232, 8.425517431813265, -4.842422231034321], [0.0025305946578491, -0.0185572677792134, 9.720737979411162]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.097456880328438,0.0,-0.002925812685255755],[0.001183635256458683,8.754365865674469,-5.025789208681498],[0.0,0.0,10.12238228]],"pbc":[true,true,true],"a":5.0974577199999995,"b":10.09442818,"c":10.12238228,"alpha":119.859679149... | 0.015176 | 0.017131 | [
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cd-251112-e164ede1c6b34d46aad9d2c768091bab | K3 Rb3 As1 P1 | K3 Rb3 As1 P1 | P-6 | 174 | null | 2026-01-15 22:19:33 | 1,064 | 2.425631 | 2.701732 | 2.694623 | 0.276102 | 0.00711 | 0.268992 | 0.276102 | -17.916605 | 0.395959 | 1.417165 | 1.412795 | -18.421942 | 0.019799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.451159515289533, -0.0006340720611966, -0.00024490282238], [0.0015005528408006, 7.548877826064411, 4.305403002334403], [0.0010380736829741, 0.0035603144987157, 8.718027097910708]], "pbc": [true, true, true], "a": 5.451... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.00746999587793,0.0,-0.0009708897444912995],[0.0018276377490827683,7.865419443373557,4.495816337379925],[0.0,0.0,9.11020145]],"pbc":[true,true,true],"a":5.007470090000001,"b":9.059646290000002,"c":9.11020145,"alpha":60.2480307... | 1.075306 | 1.417165 | [
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cd-251201-9d5e078d99024dccac6a678c7b843664 | Sb2 Te2 Se1 | Sb2 Te2 Se1 | P-3m1 | 164 | 0.000034 | 2026-01-16 00:19:32 | 1,064 | 6.748317 | 6.755775 | 5.353736 | 0.007458 | 1.402038 | 1.394581 | 1.402038 | -18.991084 | 0.919229 | 0.932091 | 0.811106 | -18.975489 | 0.004441 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.210104249984969, 0.0021701498745348, 0.0307780266919606], [2.1059873281444883, 3.6481979658968613, 0.0164678558768226], [-0.0150623981745151, -0.0045236726244807, 10.336520985035012]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.230622297935926,0.0,0.03730049532434559],[2.114354606673533,3.6624759331553007,0.021354471763758966],[0.0,0.0,10.45643695]],"pbc":[true,true,true],"a":4.23078673,"b":4.229028419999999,"c":10.45643695,"alpha":89.71068383000001... | 0.887476 | 0.932091 | [
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0.0735826063... | 1 | 1 | 1.339498 | 1.904825 | 1.278241 | 1.986776 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251120-766102cff0b441dca3a4acf5c072d680 | Bi1 Te1 I1 | Bi1 Te1 I1 | P3m1 | 156 | 0.000188 | 2026-01-16 04:50:20 | 1,064 | 4.158896 | 4.177838 | 3.834719 | 0.018942 | 0.343119 | 0.324177 | 0.343119 | -9.641541 | 0.095987 | 0.098137 | 0.138094 | -9.683908 | 0.042131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394027744774789, 0.0014287037612952, 0.0092535542762872], [-2.198072606691839, 3.806370658997191, -0.0181264369911797], [-0.0028612358898201, -0.0035630786608984, 6.971463806197453]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.420339147151107,0.0,0.01209705277808026],[-2.2124911381244607,3.8267877571889297,-0.019444367720237606],[0.0,0.0,7.66482332]],"pbc":[true,true,true],"a":4.4203557,"b":4.42038456,"c":7.66482332,"alpha":90.25203323,"beta":89.84... | 0.110739 | 0.138094 | [
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0.07546277815... | 1 | 1 | 0.434409 | 0.186576 | 0.422257 | 0.248416 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251027-00f22be274e5434eb58d6d2654d2ca4d | Mo1 W5 | Mo1 W5 | P-3m1 | 164 | 0.000057 | 2026-01-16 00:05:58 | 1,064 | 6.216614 | 6.216279 | 7.178429 | 0.000335 | 0.96215 | 0.961815 | 0.96215 | -76.034158 | 1.552927 | 1.5531 | 0.96028 | -75.647957 | 0.000975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.440219190362459, -6.21010072947e-05, -4.66534030705e-05], [-2.2202020475142556, 3.845371750985267, 1.74092839275e-05], [-7.73630041614e-05, 5.21458346074e-05, 5.447710748047582]], "pbc": [true, true, true], "a": 4.440... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.508229779969546,0.0,0.00001657073522281744],[-2.254154156469003,3.9041873671153815,-0.00005161918044028593],[0.0,0.0,5.5208683]],"pbc":[true,true,true],"a":4.50822978,"b":4.50820252,"c":5.5208683,"alpha":90.00065604,"beta":89... | 1.355436 | 1.5531 | [
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0.523556921487307... | 6 | 6 | 1.108237 | 2.461087 | 1.171818 | 2.62444 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=604-step=11495.ckpt |
cd-251207-430060275a9540c3bc21a73c4beb6b89 | Na1 N6 | Na3 N18 | R3m | 160 | -0.001435 | 2026-01-16 02:01:30 | 1,064 | 0.802976 | 0.785895 | 1.04365 | 0.01708 | 0.257754 | 0.240674 | 0.257754 | -51.423801 | 0.65251 | 0.651868 | 1.393235 | -51.754021 | 0.050021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2620829689686, -0.0125743571761642, 1.5508251069938037], [-2.6420818852112835, 4.538497666893592, 1.5342183359225041], [0.0008716825159535, 0.0047513596191624, 4.605370966239152]], "pbc": [true, true, true], "a": 5.48... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.169606560514583,0.0,1.681650359719416],[-2.58405034595891,4.461471946606362,1.6608419180198095],[0.0,0.0,4.99740718]],"pbc":[true,true,true],"a":5.43624686,"b":5.41668201,"c":4.99740718,"alpha":72.14458114,"beta":71.9805202,"... | 0.899205 | 1.393235 | [
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cd-251120-aafbe03a588c4410bdbc499df28b0fd6 | Nb5 N5 | Nb5 N5 | P-6m2 | 187 | -0.000076 | 2026-01-15 18:22:12 | 1,064 | 6.209035 | 6.182701 | 3.379234 | 0.026334 | 2.803467 | 2.829801 | 2.829801 | -104.353403 | 0.964321 | 1.037734 | 0.447794 | -102.780693 | 0.003269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9487772993999104, 0.0013572282648439, -4.8928998592e-05], [-1.472557013561163, 2.554936986694049, 2.29729612722e-05], [0.0001265947673285, 5.66891969595e-05, 14.154017020513386]], "pbc": [true, true, true], "a": 2.948... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9959184590520582,0.0,-0.00007536518728297897],[-1.4972928502884602,2.5950181760890483,0.000025411910223752593],[0.0,0.0,14.20752695]],"pbc":[true,true,true],"a":2.99591846,"b":2.9959981999999994,"c":14.20752695,"alpha":89.999... | 0.816616 | 1.037734 | [
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0.121387... | 6 | 6 | 2.076589 | 1.746267 | 2.602449 | 1.862143 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251105-91a50e6ad3164083b806aff3f8e24dc0 | Mo9 W1 | Mo9 W1 | P4/m | 83 | 0.000009 | 2026-01-16 09:04:43 | 1,064 | 4.180456 | 5.507606 | 5.50815 | 1.327151 | 0.000543 | 1.327694 | 1.327694 | -111.475664 | 3.152001 | 1.269027 | 1.268902 | -110.625076 | 0.001435 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.115828581446081, 2.66836824792e-05, 0.0002785497439356], [7.39590034709e-05, 6.99863451137326, 5.64931272542e-05], [-0.0006040878673773, -0.0001007815658243, 6.998691569461417]], "pbc": [true, true, true], "a": 3.1158... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.171302761461134,0.0,0.0005548539273376983],[0.0000143619535662303,7.091052678195055,0.00015934756685251212],[0.0,0.0,7.09081196]],"pbc":[true,true,true],"a":3.1713028099999994,"b":7.09105268,"c":7.09081196,"alpha":89.99871247... | 1.896643 | 3.152001 | [
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0.4810974998569611... | 6 | 6 | 0.799472 | 2.190938 | 0.850399 | 2.318453 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-8d6dd9fb36d44a39af41b6b5b786f7a3 | Ba7 Te7 | Ba4 Te4 | Fm-3m | 225 | 0.000015 | 2026-01-15 16:23:44 | 1,064 | 2.662422 | 2.660376 | 2.665504 | 0.002046 | 0.005128 | 0.003081 | 0.005128 | -60.364579 | 0.022198 | 0.022365 | 0.022585 | -60.407341 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.026149880257988, 0.001137677143467, -0.0065205124433122], [3.5108930149318343, 7.7774475146743045, -1.1093693267392082], [0.0114957148717549, -0.0062049703026284, 11.109345161545466]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.056990746223073,0.0,-0.013851443995097242],[3.5261938689335577,7.806031363921285,-1.1137146555669222],[0.0,0.0,11.15998863]],"pbc":[true,true,true],"a":7.057004340000001,"b":8.63762289,"c":11.15998863,"alpha":97.4082065500000... | 0.022383 | 0.022585 | [
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0.03969... | 1 | 1 | 0.033714 | 0.065341 | 0.030031 | 0.061383 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-ac406692e3c04058b990f9485ceeda86 | Te8 Mo4 | Te8 Mo4 | P3m1 | 156 | 0.000075 | 2026-01-16 03:52:58 | 1,064 | 5.620998 | 5.619674 | 4.002798 | 0.001324 | 1.616876 | 1.618199 | 1.618199 | -72.004731 | 0.581649 | 0.582356 | 0.08885 | -71.801834 | 0.02419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.518493307077405, 0.0003613155341377, 0.0008933760265115], [-1.7589187129131612, 3.0465011140887035, 0.0039995896367384], [-0.0165502223937773, -0.0421947715430876, 28.374527910738312]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.557771761307929,0.0,0.0030281588764534888],[-1.778869581925728,3.081086220944931,0.0077313116354209835],[0.0,0.0,29.77828904]],"pbc":[true,true,true],"a":3.55777305,"b":3.55774213,"c":29.77828904,"alpha":89.87549073,"beta":89... | 0.417619 | 0.582356 | [
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0.18959851... | 6 | 6 | 1.910409 | 0.357365 | 1.911547 | 0.409502 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251101-0600631e96084aa596dc2c23c88bd378 | Mo1 W1 S4 | Mo1 W1 S4 | P3m1 | 156 | 0.000001 | 2026-01-16 02:30:41 | 1,064 | 3.512474 | 3.512445 | 2.494123 | 0.000028 | 1.018322 | 1.018351 | 1.018351 | -45.487722 | 0.050719 | 0.05072 | 0.007137 | -45.41053 | 0.030734 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1634947783566743, 6.69625335622e-05, 0.0012327967828232], [-1.581769260875914, 2.739671143169281, 0.0007895626462433], [0.0068395331510912, 0.0086966756923579, 17.59342710696502]], "pbc": [true, true, true], "a": 3.16... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1898965956002647,0.0,0.00016753925188912278],[-1.5950286748624123,2.7623546445761735,0.0001181810033298126],[0.0,0.0,18.93448658]],"pbc":[true,true,true],"a":3.1898966,"b":3.18978364,"c":18.93448658,"alpha":89.99787720000002,... | 0.036192 | 0.05072 | [
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0.2214294... | 6 | 6 | 0.851342 | 0.038736 | 0.839406 | 0.048111 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251207-b9dbd1239683442d9fab1cf662a97720 | Na1 Li1 Mo1 W1 N4 | Na1 Li1 Mo1 W1 N4 | P3m1 | 156 | null | 2026-01-16 04:39:40 | 1,064 | 3.202827 | 3.201397 | 1.737804 | 0.00143 | 1.463593 | 1.465023 | 1.465023 | -64.154083 | 0.402863 | 0.405635 | 0.348515 | -64.63269 | 0.002638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.922745825950666, 0.0001332506435092, 0.0006696104722713], [-1.4612362252828326, 2.530990356424594, -0.0002311553025618], [0.001438326669849, 0.0011596022086026, 10.909650785444047]], "pbc": [true, true, true], "a": 2.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9368770954167664,0.0,0.00029267444140206365],[-1.4684170942393577,2.5432792574613203,-0.00031250071252893544],[0.0,0.0,11.08900742]],"pbc":[true,true,true],"a":2.9368771099999997,"b":2.93675301,"c":11.08900742,"alpha":90.0060... | 0.385671 | 0.405635 | [
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0.08488968... | 6 | 6 | 1.205582 | 0.551385 | 1.187361 | 0.517139 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=324-step=12675.ckpt |
cd-251023-6202c5dde2924c2986a278c81140a63b | Hf8 Bi1 | Hf8 Bi1 | P-62m | 189 | -0.00034 | 2026-01-15 17:51:57 | 1,064 | 4.47951 | 4.290718 | 4.283294 | 0.188792 | 0.007424 | 0.196216 | 0.196216 | -83.409887 | 3.211512 | 3.984101 | 3.992594 | -83.463425 | 0.018637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.139897446994917, 6.4568474391e-05, -0.0011024137446341], [-0.0015368272069508, 7.390454337408316, -4.271577465747661], [0.0023845337234977, 0.0024231477451361, 8.532369149432629]], "pbc": [true, true, true], "a": 3.13... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2183943467473366,0.0,-0.0020029343683342997],[-0.0005107496981110948,7.481128451161065,-4.317224524678336],[0.0,0.0,8.61931057]],"pbc":[true,true,true],"a":3.21839497,"b":8.637459740000002,"c":8.61931057,"alpha":119.98847033,... | 3.729402 | 3.992594 | [
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cd-251023-b2f88074d2c34c3c9770cb8737b7b8a5 | Hg3 Se3 | Hg9 Se9 | R3m | 160 | 0.000096 | 2026-01-16 01:05:40 | 1,064 | 2.834769 | 2.900579 | 2.332714 | 0.06581 | 0.567865 | 0.502055 | 0.567865 | -12.174915 | 1.41075 | 1.476671 | 1.494976 | -12.57067 | 0.002927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.274702339541205, 0.007276880385122, 0.8753316497882774], [-2.051194067647671, 3.7485790088159106, -0.8793272122721985], [-0.0138707883238154, 0.0130561616197199, 10.993981930127035]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.360975836465511,0.0,0.8900405795534603],[-2.0987527307232905,3.8152531280962414,-0.8957497521314057],[0.0,0.0,11.10958416]],"pbc":[true,true,true],"a":4.45087435,"b":4.44559187,"c":11.10958416,"alpha":101.62420169,"beta":78.4... | 1.460799 | 1.494976 | [
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0.04028578... | 1 | 1 | 0.237193 | 0.733292 | 0.272176 | 0.886177 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251116-599ec6edad3d4dbba716ce0add41a9ce | null | null | null | null | 0.000007 | 2026-01-15 22:44:00 | 1,064 | 3.424911 | 3.443654 | 3.129939 | 0.018743 | 0.313715 | 0.294972 | 0.313715 | -16.474581 | 0.034862 | 0.035384 | 0.026758 | -16.432625 | null | {} | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9206278585054997,0.0,1.1653446288952936],[1.7934849416009824,3.489632363005843,1.1607927879198972],[0.0,0.0,7.15846951]],"pbc":[true,true,true],"a":4.09015292,"b":4.09164541,"c":7.15846951,"alpha":73.51894543999998,"beta":73.... | 0.032335 | 0.035384 | [
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0.021843... | null | 6 | null | 0.276358 | 0.10146 | null | null | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251124-b3f41cf386804daba9b3692e574ecd2f | K2 Hg2 Sb2 | K1 Hg1 Sb1 | P-6m2 | 187 | 0.000012 | 2026-01-15 20:02:17 | 1,064 | 5.477737 | 5.479388 | 2.334589 | 0.001651 | 3.144799 | 3.143148 | 3.144799 | -12.856392 | 1.892168 | 1.944323 | 0.014285 | -13.239397 | 0.001377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.844537921887933, 0.0047458198808379, -0.0003344057720803], [-2.4243988750818444, 4.1911873148893255, -0.000128059668676], [-0.002013067300082, -5.12283313035e-05, 10.617098567899866]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.901655915561539,0.0,0.0005810430047202201],[-2.457146553692671,4.251065324684603,-0.0005703107933037655],[0.0,0.0,10.43498626]],"pbc":[true,true,true],"a":4.90165595,"b":4.91010447,"c":10.43498626,"alpha":90.00665493,"beta":8... | 1.283592 | 1.944323 | [
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cd-251023-e0d903df3a6b4b76a678ddedc2ec8c3d | Li3 Ga1 P2 | Li3 Ga1 P2 | P-4m2 | 115 | 0.00002 | 2026-01-16 08:20:28 | 1,064 | 3.155607 | 3.155971 | 3.247958 | 0.000365 | 0.091987 | 0.092352 | 0.092352 | -23.095831 | 0.029202 | 0.029246 | 0.03787 | -23.205448 | 0.015308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.008859339201596, 0.0009771446821377, -0.0074457993953019], [0.0005204729028238, 4.008546684315541, 0.0019954762997904], [0.0087999684561267, -0.0025932112469599, 5.83428911531663]], "pbc": [true, true, true], "a": 4.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0917344361519925,0.0,-0.013627725920855234],[-0.00046508808237303716,4.087848950552777,0.0038180086714440435],[0.0,0.0,5.8800782]],"pbc":[true,true,true],"a":4.09175713,"b":4.08785076,"c":5.8800782,"alpha":89.94648635000001,"... | 0.032106 | 0.03787 | [
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cd-251119-07388480e32449dea5afffaedd1025f8 | Ta1 Mo3 W2 | Ta1 Mo3 W2 | P-3m1 | 164 | -0.000714 | 2026-01-15 23:36:40 | 1,064 | 7.062417 | 7.06208 | 7.970643 | 0.000336 | 0.908562 | 0.908226 | 0.908562 | -71.320303 | 2.300919 | 2.300908 | 3.019775 | -70.92701 | 0.001473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439774405448159, 0.0001510504735385, -0.0003147981784477], [-2.2200908014517045, 3.844933857651312, 1.14180913076e-05], [0.0004143757542808, 0.0001322618148114, 5.483496809389388]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.521345252067092,0.0,-0.0006583634673409688],[-2.261013173246168,3.9154817212684403,0.00008756326185957566],[0.0,0.0,5.54045387]],"pbc":[true,true,true],"a":4.5213453,"b":4.52141324,"c":5.54045387,"alpha":89.99889039,"beta":90... | 2.540534 | 3.019775 | [
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cd-251023-b4933fabbb0d4070a2d0c15407ff418e | K1 Y1 Te2 | K3 Y3 Te6 | R-3m | 166 | 0.00008 | 2026-01-15 22:36:35 | 1,064 | 3.02293 | 3.038365 | 2.696798 | 0.015435 | 0.341567 | 0.326132 | 0.341567 | -19.415675 | 0.037497 | 0.038244 | 0.020469 | -19.450239 | 0.007147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315635628722355, 0.0009324932121342, 1.1595008174752948], [-2.004018332025682, 3.8240016733704443, -1.1531198846017794], [0.0324100615178483, -0.0305062165336201, 8.47284586474747]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.354090665554205,0.0,1.1638064124017378],[-2.0240670630752113,3.861916666817098,-1.1523262757291488],[0.0,0.0,8.62648928]],"pbc":[true,true,true],"a":4.506944739999999,"b":4.50988954,"c":8.62648928,"alpha":104.80386495000002,"... | 0.03207 | 0.038244 | [
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cd-251124-5ee11a3b0d03403bbff05b51c33545ac | Y2 Te1 I2 | Y2 Te1 I2 | P-3m1 | 164 | 0.000017 | 2026-01-16 00:06:13 | 1,064 | 1.030192 | 1.228253 | 4.220149 | 0.198061 | 2.991896 | 3.189957 | 3.189957 | -25.598209 | 1.672213 | 1.194908 | 0.372499 | -25.653603 | 0.033719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3300545375807316, 0.018927649379484, -0.0053507701036063], [2.190359711556165, 3.7399078850320433, 0.000553009663112], [0.0298058795138844, 0.0160097845207412, 10.588522393443654]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.334685515998621,0.0,-0.01822525066043333],[2.1762879298931117,3.751495063583607,-0.01165317133370267],[0.0,0.0,11.24180369]],"pbc":[true,true,true],"a":4.33472383,"b":4.33705893,"c":11.24180369,"alpha":90.15394726,"beta":90.2... | 1.079873 | 1.672213 | [
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cd-251121-594b5ee2c05844b09b93dabefdef4b48 | B1 P1 S4 | B1 P1 S4 | P-42m | 111 | 0.000115 | 2026-01-16 08:52:22 | 1,064 | 2.524751 | 2.131931 | 2.132728 | 0.39282 | 0.000797 | 0.392023 | 0.39282 | -30.374307 | 0.008179 | 0.005418 | 0.005392 | -30.525362 | 0.033067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.257326364424746, -0.0055921362693417, -0.0238870689971004], [-0.0798428039219281, 5.198163455464458, 0.0963041938187504], [-0.0014126652168634, -0.0260732742110152, 5.222758433247199]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.262834693977827,0.0,-0.024521274155704754],[-0.07380930271199461,5.661475542950382,0.13293271360034795],[0.0,0.0,5.68111694]],"pbc":[true,true,true],"a":5.262891819999999,"b":5.663516950000001,"c":5.68111694,"alpha":88.655043... | 0.00633 | 0.008179 | [
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cd-251207-cfbab58115214b1aad3a05c9fc5cfd40 | Nb8 N8 | Nb1 N1 | P-6m2 | 187 | 0 | 2026-01-15 19:43:22 | 1,064 | 3.237771 | 5.958575 | 5.628989 | 2.720804 | 0.329586 | 2.391219 | 2.720804 | -167.063244 | 0.367367 | 1.441637 | 3.170729 | -164.436813 | 0.000265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.739377915543891, -6.1194165172e-06, -3.36225419823e-05], [-4.6932020284e-06, 5.101710615617962, 2.48299895304e-05], [-3.45151853941e-05, 3.56434928486e-05, 5.880585752472083]], "pbc": [true, true, true], "a": 5.739377... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.793462879999997,0.0,1.6481745424204794e-7],[8.919976326296257e-7,5.157183619996252,-6.152172174635568e-6],[0.0,0.0,5.95501555]],"pbc":[true,true,true],"a":5.79346288,"b":5.15718362,"c":5.95501555,"alpha":90.00006835,"beta":89... | 1.659911 | 3.170729 | [
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0.10991... | 6 | 6 | 1.323752 | 1.565088 | 1.808976 | 1.671364 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=739-step=28860.ckpt |
cd-251112-a6ce5da61e314694b6c26792ad3a8f9a | Mo3 Se6 | Mo3 Se6 | P-6m2 | 187 | 0.000016 | 2026-01-16 03:04:02 | 1,064 | 4.561976 | 4.561352 | 3.419926 | 0.000624 | 1.141426 | 1.14205 | 1.14205 | -59.788887 | 0.124595 | 0.124623 | 0.028202 | -59.565739 | 0.059665 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2925385641577627, -3.3209435326e-06, -0.0045538584270807], [-1.6462813549631221, 2.851241907705308, -5.56603828108e-05], [0.0069126104246354, -0.0120947633166111, 20.13063768813748]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.327295922672116,0.0,-0.006720635599315664],[-1.6636535974086364,2.8815289997062754,0.0029590857605033827],[0.0,0.0,22.7802469]],"pbc":[true,true,true],"a":3.3273027100000006,"b":3.32730543,"c":22.7802469,"alpha":89.94904491,"... | 0.092474 | 0.124623 | [
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cd-251116-c638520dcb6446089c212a5a6bc3d393 | Nb1 N1 F1 | Nb1 N1 F1 | P4/mmm | 123 | -0.00257 | 2026-01-16 07:40:59 | 1,064 | 3.501899 | 3.501943 | 2.036085 | 0.000044 | 1.465858 | 1.465814 | 1.465858 | -25.904712 | 0.218167 | 0.218179 | 0.006385 | -25.669786 | 0.002142 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.962702907006435, 2.99045031856e-05, -1.77924407881e-05], [2.63610477401e-05, 2.9626970880907155, -5.09287806485e-05], [-3.56260283382e-05, -6.60724101346e-05, 4.136702374115755]], "pbc": [true, true, true], "a": 2.962... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.000603699990634,0.0,7.4973484843739366e-6],[-3.590495832283962e-6,3.0005949499955484,-3.7177648559883616e-6],[0.0,0.0,4.15052613]],"pbc":[true,true,true],"a":3.0006037000000005,"b":3.0005949499999995,"c":4.15052613,"alpha":90... | 0.147577 | 0.218179 | [
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0.00169... | 6 | 6 | 1.87259 | 0.590276 | 1.950412 | 0.624398 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-3f30d8441bf64771a08f63accd6adbfe | Ta2 Nb10 | Ta1 Nb5 | P4/mmm | 123 | 0.000024 | 2026-01-16 07:48:33 | 1,064 | 4.193565 | 4.788993 | 4.205143 | 0.595428 | 0.58385 | 0.011579 | 0.595428 | -125.602778 | 0.729785 | 2.942101 | 3.691955 | -124.75489 | 0.00157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2623889862744324, -5.02461753549e-05, -0.0008415241627985], [-4.15578227494e-05, 6.517716046597179, 0.0003655691915685], [-0.0010106893167978, 2.11345859482e-05, 9.771373205482053]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3179208500738446,0.0,-0.0005147267696711716],[0.00006009720276810566,6.635798020049569,0.000358394233717788],[0.0,0.0,9.96280125]],"pbc":[true,true,true],"a":3.31792089,"b":6.63579803,"c":9.96280125,"alpha":89.99690550000001,... | 2.454613 | 3.691955 | [
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cd-251201-6863910dd1b44e22b961163d72239b1a | K3 Tl3 Te3 | K3 Tl3 Te3 | P-62m | 189 | -0.000434 | 2026-01-15 17:41:20 | 1,064 | 2.404472 | 3.466834 | 3.463605 | 1.062361 | 0.003229 | 1.059132 | 1.062361 | -25.26242 | 1.108913 | 0.497529 | 0.498657 | -25.833015 | 0.026609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.379977420704452, -0.00128564483308, 0.000302835150636], [-0.0004055695940729, 7.510246687506214, -4.32905839440189], [0.0001082702948724, -0.0003356561483597, 8.669269997107605]], "pbc": [true, true, true], "a": 5.379... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.98207111027725,0.0,0.0003112536908799396],[0.0012793200615408337,7.863028620006894,-4.5338357858050475],[0.0,0.0,9.07995974]],"pbc":[true,true,true],"a":4.98207112,"b":9.076501949999999,"c":9.07995974,"alpha":119.96782249,"be... | 0.701699 | 1.108913 | [
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0.003525036... | 1 | 1 | 0.696024 | 0.35993 | 0.703883 | 0.3686 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-65bbe18f56bf4ad9be738855ec731eb5 | Na6 As2 | Na6 As2 | P6_3/m | 176 | -0.001237 | 2026-01-15 21:03:55 | 1,064 | 3.030163 | 2.980588 | 2.981327 | 0.049574 | 0.000738 | 0.048836 | 0.049574 | -20.128688 | 0.755306 | 1.61453 | 1.621761 | -20.63685 | 0.009395 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.787173449708384, 0.0005736926786748, -0.0008330842079], [0.0001156815409507, 6.312225533312867, 3.6387619034756793], [0.0010211296132369, -0.0018882121709252, 7.27637778859178]], "pbc": [true, true, true], "a": 4.7871... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.792142423750219,0.0,-0.0015362708422109238],[-0.0011715139159947136,6.480496341014831,3.74358326757366],[0.0,0.0,7.4826243]],"pbc":[true,true,true],"a":4.79214267,"b":7.4840664,"c":7.4826243,"alpha":59.98629639,"beta":90.0183... | 1.330532 | 1.621761 | [
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cd-251207-833a94aa5a824d649592e4c9f843fd02 | Hf1 S1 | Hf1 S1 | P-6m2 | 187 | 0.000023 | 2026-01-15 20:33:10 | 1,064 | 6.281814 | 6.273578 | 3.701009 | 0.008236 | 2.572569 | 2.580805 | 2.580805 | -17.114674 | 2.360146 | 2.357897 | 1.078503 | -16.89661 | 0.000648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3722081623554776, -0.0008552855971522, -3.48959977955e-05], [-1.6853863915180336, 2.9211496141213216, 0.000564914105986], [-0.0003600382378095, -0.0009031252614698, 3.4167623568524266]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.39340888467722,0.0,0.00032247932361900933],[-1.6952361151322664,2.9426228226951583,0.0011723051724721],[0.0,0.0,3.45615838]],"pbc":[true,true,true],"a":3.3934089,"b":3.3960058800000006,"c":3.45615838,"alpha":89.98022143,"beta... | 1.932182 | 2.360146 | [
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0.0912710191... | 6 | 6 | 2.492447 | 2.103696 | 2.710269 | 2.159368 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=504-step=19695.ckpt |
cd-251116-bcf41ab32bfc42f58afac5440e60834b | Bi1 Se1 Cl1 | Bi1 Se1 Cl1 | P3m1 | 156 | 0.002198 | 2026-01-16 05:02:07 | 1,064 | 3.331558 | 3.321729 | 2.933099 | 0.009829 | 0.38863 | 0.398459 | 0.398459 | -11.221102 | 0.042187 | 0.037179 | 0.03111 | -11.235799 | 0.051054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.125498344676979, -0.0010818430049764, -0.0369630155135233], [-2.0586494314827575, 3.574882466166636, 0.0655554050160992], [0.0217426769658109, -0.0426212038769677, 6.136219539755123]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.131161747535078,0.0,-0.05839635457131889],[-2.0604343137192704,3.592954576801651,0.10854557657183979],[0.0,0.0,6.94981654]],"pbc":[true,true,true],"a":4.131574460000001,"b":4.143246829999999,"c":6.94981654,"alpha":88.49878240... | 0.036826 | 0.042187 | [
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0.014606123... | 6 | 6 | 0.322491 | 0.013096 | 0.344218 | 0.020761 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251105-e7f28f67268645d6a81512c595462d4e | Mo1 W2 Se6 | Mo1 W2 Se6 | P3m1 | 156 | 0.00002 | 2026-01-16 04:23:03 | 1,064 | 4.193425 | 4.193462 | 3.082543 | 0.000037 | 1.110919 | 1.110882 | 1.110919 | -63.174254 | 0.089521 | 0.089568 | 0.01648 | -63.091377 | 0.056575 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2858649547896532, 0.0001089294045724, 0.0088770184155646], [-1.642808673720584, 2.8454746584274595, -0.0282899857868986], [0.0244418491310365, -0.0757133019311207, 21.50411966163364]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.324784224316992,0.0,0.006761684114918633],[-1.6623688018565117,2.879377046513912,-0.02027999618768436],[0.0,0.0,24.14170397]],"pbc":[true,true,true],"a":3.3247911,"b":3.32485992,"c":24.14170397,"alpha":90.34947799999999,"beta... | 0.06519 | 0.089568 | [
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0.2334... | 6 | 6 | 0.81244 | 0.071529 | 0.826954 | 0.080855 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251119-e70e43aea60141158b673c0c4e969d1d | Bi1 Te1 Br1 | Bi3 Te3 Br3 | R3m | 160 | 0.000208 | 2026-01-16 01:11:47 | 1,064 | 3.715777 | 3.719411 | 3.366874 | 0.003634 | 0.352536 | 0.348903 | 0.352536 | -10.154962 | 0.071412 | 0.062591 | 0.052378 | -10.191834 | 0.048977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149704985433897, 0.0024998102978643, 1.1955589089254166], [1.9068645129240915, 3.6874200527982377, 1.1914288300134919], [0.2226106025450727, 0.1275035519237935, 7.141379045692868]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.157124733801248,0.0,1.2027419199479241],[1.9072290813548047,3.6998763201438662,1.2013903136904995],[0.0,0.0,7.95103524]],"pbc":[true,true,true],"a":4.327617610000001,"b":4.332429600000001,"c":7.95103524,"alpha":73.90076943,"b... | 0.062127 | 0.071412 | [
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0.046912964... | 1 | 1 | 0.424098 | 0.055348 | 0.468686 | 0.073917 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251207-df1f912506a24f439f9ecdb69e4d6840 | Na2 W2 N4 | Na1 W1 N2 | P-6m2 | 187 | -0.002524 | 2026-01-15 20:17:34 | 1,064 | 3.297497 | 3.350881 | 3.184823 | 0.053384 | 0.166058 | 0.112674 | 0.166058 | -65.28651 | 0.234284 | 0.238131 | 1.712308 | -65.459457 | 0.003753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.933854025035135, 6.59670001915e-05, 0.000155360312717], [-0.0001716154512672, 5.087645129132656, 0.0003162552062485], [-1.59243960155e-05, -0.0004500710725968, 5.791223248741056]], "pbc": [true, true, true], "a": 2.93... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9539582553140855,0.0,0.00016638506135272156],[-0.00028828295003474077,5.119334391365434,0.0007191890201378855],[0.0,0.0,5.8914452]],"pbc":[true,true,true],"a":2.9539582599999994,"b":5.11933445,"c":5.8914452,"alpha":89.9919508... | 0.728241 | 1.712308 | [
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0.0866002604... | 6 | 6 | 0.728739 | 0.711002 | 0.700651 | 0.661429 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=454-step=17745.ckpt |
cd-251112-2e742a23ba184675acdae8d8a3bfb96c | K1 Rb1 Hg2 Sb2 | K1 Rb1 Hg2 Sb2 | P-6m2 | 187 | 0.000004 | 2026-01-15 19:50:08 | 1,064 | 5.775495 | 5.768507 | 2.364785 | 0.006988 | 3.403722 | 3.41071 | 3.41071 | -12.779523 | 1.805282 | 1.920176 | 0.033322 | -13.13558 | 0.017261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.861395219147949, 0.0037798518485099, 7.36716954055e-05], [2.426023788851949, 4.209711996785827, 0.001479361981766], [-2.97547379741e-05, 0.0032153079552935, 10.924688176835962]], "pbc": [true, true, true], "a": 4.8613... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.910969339295787,0.0,0.00008316692068568905],[2.447457596457853,4.246326626243574,0.0002512382911996018],[0.0,0.0,10.8342574]],"pbc":[true,true,true],"a":4.910969339999999,"b":4.90115686,"c":10.8342574,"alpha":89.99706296,"bet... | 1.252927 | 1.920176 | [
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-0.... | 1 | 1 | 3.612033 | 1.159565 | 3.584685 | 1.168539 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251207-69216d970c0a4854a7f2188dd3c85ee0 | Na1 W2 N3 | Na1 W2 N3 | P-6m2 | 187 | -0.010195 | 2026-01-15 19:43:08 | 1,064 | 2.976903 | 3.134491 | 2.646563 | 0.157587 | 0.487928 | 0.330341 | 0.487928 | -55.515237 | 0.461469 | 0.399666 | 0.572271 | -54.923935 | 0.010476 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8892790771525982, -0.0018750685360145, -0.0041187831944237], [-1.446675053869464, 2.50102177170246, 0.0055660446537985], [0.0065711886427643, -0.0054814513706716, 8.679554106264035]], "pbc": [true, true, true], "a": 2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9388937729583544,0.0,-0.006367055289460189],[-1.4698680201379002,2.5448278118259884,0.008320626714236862],[0.0,0.0,8.7806036]],"pbc":[true,true,true],"a":2.93890067,"b":2.93883137,"c":8.7806036,"alpha":89.83777993,"beta":90.1... | 0.477802 | 0.572271 | [
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cd-251119-c27a0a2590694e79be401b2765ce0a52 | Mo1 W2 Se6 | Mo2 W4 Se12 | Cm | 8 | 0.000073 | 2026-01-16 05:37:27 | 1,064 | 4.370777 | 4.371358 | 3.333316 | 0.000581 | 1.038042 | 1.037461 | 1.038042 | -63.162932 | 0.099445 | 0.09934 | 0.022215 | -63.087055 | 0.056117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2891277437044613, -2.97510278011e-05, 0.0044006575979817], [1.644444131542825, 2.848713409025284, 0.008071676456814], [0.0434346164931624, 0.0214230562541425, 20.11656069178919]], "pbc": [true, true, true], "a": 3.289... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3251226640338833,0.0,-0.002182051978231209],[1.6624621898896594,2.8797107204051704,0.0014666093185696843],[0.0,0.0,22.40674569]],"pbc":[true,true,true],"a":3.32512338,"b":3.3251340599999994,"c":22.40674569,"alpha":89.97472868... | 0.073667 | 0.099445 | [
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0.2291... | 6 | 6 | 0.822485 | 0.06787 | 0.839426 | 0.072954 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-d7054e7b0a44406eb4fbda2c68ee9074 | Li6 I6 | Li9 I9 | R3m | 160 | 0.000044 | 2026-01-16 01:27:06 | 1,064 | 1.917657 | 1.917605 | 1.924061 | 0.000052 | 0.006456 | 0.006404 | 0.006456 | -35.293184 | 0.003181 | 0.003207 | 0.003274 | -35.337585 | 0.003333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.475871839279364, 0.0046647481610512, 0.0041875584836164], [-0.0081628808987584, 7.523479746518744, -1.7843663309872657], [-0.0004837164533207, 0.0058113382547718, 11.169925498057404]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.602864076860575,0.0,0.004452102970035069],[-0.016499962211888024,7.698871440375798,-1.818029960940496],[0.0,0.0,11.35551732]],"pbc":[true,true,true],"a":4.60286623,"b":7.91063377,"c":11.35551732,"alpha":103.28653497,"beta":89... | 0.003221 | 0.003274 | [
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0.033354... | 1 | 1 | 0.048855 | -0.010639 | 0.034814 | -0.005878 | crystal-diffusers | test_08-25_11-04/epoch=09-step=0160.ckpt |
cd-251023-12ffe371b24c473b814aa2a4df8fada8 | Na2 Y2 Te4 | Na3 Y3 Te6 | R-3m | 166 | 0.000032 | 2026-01-15 22:06:20 | 1,064 | 3.229894 | 2.868584 | 3.175737 | 0.36131 | 0.307153 | 0.054157 | 0.36131 | -38.736694 | 0.042633 | 0.023984 | 0.038826 | -38.736668 | 0.012731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394303700683369, -0.0024804972155768, -0.0002794902744558], [-0.0029652460269507, 7.278642187934285, -2.546857398165256], [0.0003723824273551, 0.0086337584259322, 7.607399995741542]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4372321416498615,0.0,-0.0005015897638017127],[0.001264730428707863,7.53815871114293,-2.584820220729992],[0.0,0.0,7.69559288]],"pbc":[true,true,true],"a":4.43723217,"b":7.96901085,"c":7.69559288,"alpha":108.92674344,"beta":90.... | 0.035148 | 0.042633 | [
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0.042188072... | 1 | 1 | 0.259399 | 0.074526 | 0.261588 | 0.089281 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-50e9e7b1ba7f485db2e5fd97f5658714 | Cs1 Rb3 O2 | Cs3 Rb9 O6 | R3m | 160 | -0.000116 | 2026-01-16 01:46:48 | 1,064 | 2.098716 | 2.100026 | 2.027712 | 0.001311 | 0.072315 | 0.071004 | 0.072315 | -19.004521 | 0.014437 | 0.014524 | 0.010702 | -19.312956 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.502637449773459, 0.0002714289874119, 0.6041458283168345], [2.211859287111636, 3.9228590544332205, 0.6012187162723047], [0.9817644328436931, 0.5811390127976208, 9.76499517771057]], "pbc": [true, true, true], "a": 4.542... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.224559296481453,0.0,0.5723885139024767],[2.0763580643132045,3.6809670071895666,0.5597637152842564],[0.0,0.0,16.05683358]],"pbc":[true,true,true],"a":4.263159610000001,"b":4.26311111,"c":16.05683358,"alpha":82.45504566,"beta":... | 0.013221 | 0.014524 | [
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cd-251023-08d13b4d17b949df81f39df955cde4d2 | K1 Ag1 Te1 | K1 Ag1 Te1 | P-6m2 | 187 | 0.000041 | 2026-01-15 19:41:53 | 1,064 | 2.489989 | 2.464359 | 2.215625 | 0.025629 | 0.248735 | 0.274364 | 0.274364 | -8.853633 | 1.688 | 1.685042 | 0.009614 | -9.058607 | 0.00155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.765440690310171, -0.0053344023849236, 0.0002776291008438], [-2.3774997241210407, 4.127815263072715, 0.0019458212127236], [0.0003816790623542, 0.0012141401661228, 4.939427995786166]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.836567219161975,0.0,-0.00009003515223436718],[-2.4083005743744508,4.185173809104737,0.0011259103240729327],[0.0,0.0,4.96908378]],"pbc":[true,true,true],"a":4.83656722,"b":4.8286222400000005,"c":4.96908378,"alpha":89.986640100... | 1.127552 | 1.688 | [
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0.02... | 6 | 6 | 0.321135 | 0.288894 | 0.326347 | 0.287937 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251207-d3f455ca6dce4866936c979b89975d67 | K2 Ga8 | K2 Ga8 | I4/mmm | 139 | -0.000004 | 2026-01-16 06:45:32 | 1,064 | 3.510177 | 3.57246 | 4.58954 | 0.062283 | 1.017081 | 1.079363 | 1.079363 | -26.941029 | 1.026957 | 0.790296 | 0.68606 | -27.940664 | 0.005633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.437122609659305, 0.0003200244119233, 0.0088756267874301], [-0.0001518935790509, 4.416927108567845, 0.0057775172603499], [-0.0015557194674237, -0.0026386369001565, 11.297374051280869]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.553830081408799,0.0,0.00922240761756132],[-0.00048325191517462496,4.5514839438902674,0.006651660804150796],[0.0,0.0,11.00530081]],"pbc":[true,true,true],"a":4.55383942,"b":4.55148883,"c":11.00530081,"alpha":89.91626647000001,... | 0.834438 | 1.026957 | [
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cd-251124-eac4a4b537d2484f89250b5856655528 | Mo1 W2 Se6 | Mo1 W2 Se6 | P3m1 | 156 | 0.000062 | 2026-01-16 05:26:01 | 1,064 | 4.398918 | 4.399032 | 3.462613 | 0.000114 | 0.936419 | 0.936305 | 0.936419 | -63.157701 | 0.081713 | 0.081723 | 0.02618 | -63.087933 | 0.052547 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.290564604363282, 0.0002286650581292, 0.0009562636662259], [-1.6454718140481681, 2.849677579499445, -0.0022372777059474], [-0.001349512440937, 0.0150354380694399, 19.524992878501706]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3259257851944044,0.0,-0.00017879067695957397],[-1.6633573396106274,2.879468129463658,-0.0047693908513909145],[0.0,0.0,21.56399006]],"pbc":[true,true,true],"a":3.32592579,"b":3.3253747300000005,"c":21.56399006,"alpha":90.08217... | 0.063205 | 0.081723 | [
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0.2269... | 6 | 6 | 0.826291 | 0.066103 | 0.840717 | 0.070914 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251124-5bd700014c6541ca9638f9605f7f9635 | La3 Te1 As2 | La3 Te1 As2 | P-3m1 | 164 | 0.000005 | 2026-01-15 23:17:10 | 1,064 | 3.0926 | 3.094104 | 2.381953 | 0.001504 | 0.712152 | 0.710647 | 0.712152 | -36.920257 | 0.163633 | 0.16365 | 0.628728 | -37.023365 | 0.005018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.392417076619358, 0.0001577565351204, 0.0007333790020798], [2.1955966568285046, 3.804142790926943, 0.0016010875846018], [-0.0020629914908155, -0.0032334061103442, 10.890989580833972]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.418452365446673,0.0,0.0015857398017517887],[2.208473181260863,3.827967213173708,0.003187348234775167],[0.0,0.0,11.06244444]],"pbc":[true,true,true],"a":4.41845265,"b":4.41935481,"c":11.06244444,"alpha":89.95867686,"beta":89.9... | 0.31867 | 0.628728 | [
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0.054892808... | 6 | 6 | 0.419065 | 0.611008 | 0.455098 | 0.672435 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251207-707e354b018c437c84c7fef164cda99d | Na1 Li1 Mo2 N4 | Na1 Li1 Mo2 N4 | P-3m1 | 164 | null | 2026-01-15 23:00:08 | 1,064 | 3.614277 | 3.612949 | 2.091978 | 0.001328 | 1.520971 | 1.522299 | 1.522299 | -61.789917 | 0.424027 | 0.425207 | 0.164844 | -62.296043 | 0.001599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9244822100262886, 0.0003598550146955, 0.0009772579298037], [-1.4617584968236499, 2.532432095810524, -0.0004484450674949], [0.0054500197335493, 0.0005930416228936, 10.889612149749954]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.936130949560102,0.0,-0.0004873127059380258],[-1.467893814267579,2.5427647340208934,0.00014487762884921049],[0.0,0.0,11.05854012]],"pbc":[true,true,true],"a":2.9361309899999997,"b":2.9360457699999998,"c":11.05854012,"alpha":89... | 0.338026 | 0.425207 | [
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0.0716... | 6 | 6 | 1.316952 | 0.429694 | 1.326012 | 0.409694 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=424-step=16575.ckpt |
cd-251124-2d3ffac15c714856a418dc90e427e17e | Bi1 Se1 Br1 | Bi1 Se1 Br1 | P3m1 | 156 | 0.002298 | 2026-01-16 05:41:34 | 1,064 | 3.485153 | 3.480009 | 3.203475 | 0.005143 | 0.276534 | 0.281677 | 0.281677 | -10.728224 | 0.043456 | 0.04319 | 0.068956 | -10.758095 | 0.047433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.163055295459162, 0.0009108824628394, 0.0190724164619812], [-2.083049931688456, 3.603303265756599, -0.0253538677807519], [-0.0102184022103358, 0.0102077104929526, 6.413069195360042]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.179753710615452,0.0,0.02840829142039401],[-2.0922016553350797,3.619928554260959,-0.03832607777210058],[0.0,0.0,7.16687214]],"pbc":[true,true,true],"a":4.17985025,"b":4.18122702,"c":7.16687214,"alpha":90.5251935,"beta":89.6105... | 0.051867 | 0.068956 | [
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0.0305580... | 6 | 6 | 0.325672 | -0.002608 | 0.354445 | 0.000914 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251207-262850ca01a74dddb69781a8d6d42bf9 | Nb2 C1 Br2 | Nb2 C1 Br2 | P-3m1 | 164 | -0.000028 | 2026-01-16 00:46:46 | 1,064 | 1.757255 | 1.753069 | 3.755453 | 0.004186 | 2.002384 | 1.998198 | 2.002384 | -36.840696 | 2.622755 | 2.625196 | 0.10968 | -36.425343 | 0.046293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.433080777585489, 0.000475158019277, 0.0114407111440779], [-1.7162621836285807, 2.9727474150282003, -0.000568870682732], [0.0002169813275606, 0.0015133844380975, 9.084217293291994]], "pbc": [true, true, true], "a": 3.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4518299973840216,0.0,0.012321932753645291],[-1.7260475810652012,2.989574380441418,-0.001049300909497923],[0.0,0.0,9.82185771]],"pbc":[true,true,true],"a":3.45185199,"b":3.452071310000001,"c":9.82185771,"alpha":90.01741578,"be... | 1.785877 | 2.625196 | [
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cd-251124-dc104b6850674e4ba93a1c8291b2da20 | Ta4 Nb1 N5 | Ta4 Nb1 N5 | P-6m2 | 187 | -0.000168 | 2026-01-15 18:43:05 | 1,064 | 5.58432 | 5.584432 | 4.25117 | 0.000112 | 1.333262 | 1.33315 | 1.333262 | -111.045355 | 0.254221 | 0.254314 | 0.179845 | -110.438423 | 0.003087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9324257647860223, 6.0568068105e-06, -5.68373958386e-05], [-1.4662766646371472, 2.5395353214754297, 7.38395362656e-05], [-1.4727553283e-06, -0.0001182427031603, 14.412049743156063]], "pbc": [true, true, true], "a": 2.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9581240494507055,0.0,-0.00005700668144446626],[-1.4791316569930437,2.561799295421754,0.0000953332475298287],[0.0,0.0,14.50041438]],"pbc":[true,true,true],"a":2.95812405,"b":2.9581491,"c":14.50041438,"alpha":89.99815351,"beta"... | 0.22946 | 0.254314 | [
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cd-251104-4e1b90b1814949b5b65faac61f17d71a | Mo2 W1 Se6 | Mo2 W1 Se6 | P3m1 | 156 | 0.000019 | 2026-01-16 02:41:03 | 1,064 | 4.473959 | 4.473913 | 3.388966 | 0.000046 | 1.084947 | 1.084993 | 1.084993 | -61.473121 | 0.113613 | 0.113581 | 0.026291 | -61.328411 | 0.067733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2904306348785086, -3.44193357521e-05, -0.0116628020883521], [-1.6451160487591696, 2.8494770583033384, 0.0197538006771546], [0.0527928668253231, -0.0090816180586644, 20.086030901588742]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3262864397971654,0.0,-0.02141109280541837],[-1.6630418241180602,2.8806709825503174,0.02688329364318419],[0.0,0.0,23.08679056]],"pbc":[true,true,true],"a":3.32635535,"b":3.3263638,"c":23.08679056,"alpha":89.53693699000002,"bet... | 0.084495 | 0.113613 | [
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0.21570... | 6 | 6 | 0.873473 | 0.050783 | 0.871457 | 0.061394 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-5677c93cab70406480001e151a46ace7 | Ta4 Nb6 | Ta4 Nb6 | P4/m | 83 | 0.000021 | 2026-01-16 09:17:15 | 1,064 | 3.420818 | 3.26171 | 3.251742 | 0.159108 | 0.009969 | 0.169077 | 0.169077 | -108.609322 | 1.488153 | 1.694448 | 1.698182 | -108.065941 | 0.001989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.235318616203835, -9.790860305e-07, -2.3496347881e-06], [6.331105955e-07, 7.33892160604903, 0.0007665114019559], [-5.7114127664e-06, 0.0009281107850153, 7.337990406235673]], "pbc": [true, true, true], "a": 3.2353186162... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3193571599999996,0.0,4.9243655386976174e-8],[2.6145514913817872e-6,7.423321438198865,-0.00016350519188247582],[0.0,0.0,7.42311]],"pbc":[true,true,true],"a":3.31935716,"b":7.423321439999999,"c":7.42311,"alpha":90.00126199,"bet... | 1.626928 | 1.698182 | [
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cd-251023-4a7a8152f60a4e978076c68f91fb558f | Y1 H1 Br2 | Y1 H1 Br2 | P-6m2 | 187 | 0.000033 | 2026-01-15 19:23:55 | 1,064 | 2.222573 | 2.222595 | 2.124104 | 0.000022 | 0.098492 | 0.098469 | 0.098492 | -19.249695 | 0.005512 | 0.005512 | 0.004025 | -19.261379 | 0.034352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8123685619313177, 0.0012550338072877, 0.0276721610078653], [-1.9070531156132629, 3.3009196824761564, -0.0256715050872909], [0.0087540942522778, -0.0029522564200731, 7.594992536126619]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.859641344770881,0.0,0.025067840010382876],[-1.9317949410147526,3.3415566794603753,-0.023919753127886568],[0.0,0.0,8.17584579]],"pbc":[true,true,true],"a":3.85972275,"b":3.8598451900000006,"c":8.17584579,"alpha":90.35506856000... | 0.005016 | 0.005512 | [
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cd-251023-10d9d86199fa40c4bfe653b4a287108c | Ca1 Hf2 N3 | Ca1 Hf2 N3 | P-3m1 | 164 | -0.000437 | 2026-01-15 23:53:11 | 1,064 | 2.876086 | 2.874944 | 3.072972 | 0.001142 | 0.198028 | 0.196886 | 0.198028 | -56.925058 | 0.394425 | 0.390008 | 3.06913 | -56.83535 | 0.002567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2315600145754964, 2.4259053409e-06, 0.000123659259849], [-1.6158832643643208, 2.7984088650753898, -0.0005860540060902], [0.0002549533966934, -5.68974551821e-05, 8.166693620033184]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2569057999185986,0.0,0.000023026826438868193],[-1.6285590468092328,2.8201410493692847,-0.0005198519706611768],[0.0,0.0,8.22596991]],"pbc":[true,true,true],"a":3.2569058,"b":3.25659337,"c":8.22596991,"alpha":90.00914615999999,... | 1.284521 | 3.06913 | [
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cd-251121-81d3e23d828747bca16086a0cf8bf500 | Na6 Sb2 | Na6 Sb2 | P2_1/m | 11 | -0.000867 | 2026-01-15 21:36:41 | 1,064 | 3.224465 | 3.574065 | 3.580916 | 0.349599 | 0.006851 | 0.356451 | 0.356451 | -19.069291 | 0.494346 | 1.744345 | 1.832283 | -19.576874 | 0.036329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.10637938875541, 0.0065542795233463, -0.004180102342718], [-0.0135761031623613, 6.702313723286254, -3.80955285324884], [0.0059413008845311, -0.004823839816274, 7.596775081898644]], "pbc": [true, true, true], "a": 5.106... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.880146557582119,0.0,-0.008314236263159082],[-0.019286412697853327,7.170977205412828,-4.104168840380675],[0.0,0.0,8.19346358]],"pbc":[true,true,true],"a":4.88015364,"b":8.26241417,"c":8.19346358,"alpha":119.78373233,"beta":90.... | 1.356991 | 1.832283 | [
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cd-251023-e3c5828f26e64d909cf52535e6bac841 | In4 Te4 P1 | In8 Te8 P2 | I-4 | 82 | null | 2026-01-16 09:39:05 | 1,064 | 3.015942 | 2.722624 | 2.820065 | 0.293319 | 0.097441 | 0.195878 | 0.293319 | -30.387994 | 0.356522 | 0.37159 | 0.30572 | -31.550249 | 0.009145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.752173239702969, -0.0171768195154489, 2.587256123001143], [2.8610924786054435, 7.043310596217086, 1.2850514051939421], [-0.0013753583280125, -0.014547458634371, 7.712046427098924]], "pbc": [true, true, true], "a": 6.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.742748254848357,0.0,2.5796761573188483],[2.871390562255203,7.0062248244221115,1.2945137227224504],[0.0,0.0,7.6864048]],"pbc":[true,true,true],"a":6.29554498,"b":7.6816558,"c":7.6864048,"alpha":80.2982119,"beta":65.81010458000... | 0.344611 | 0.37159 | [
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0.00384830... | 1 | 1 | 0.177061 | 0.209294 | 0.172772 | 0.189613 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251126-1d4de820f1774948b48942fb6e91aa78 | Mo2 Se4 | Mo2 Se4 | P6_3/mmc | 194 | 0.000021 | 2026-01-15 16:57:21 | 1,064 | 4.439423 | 4.439513 | 3.231285 | 0.00009 | 1.208228 | 1.208138 | 1.208228 | -39.857901 | 0.116074 | 0.116071 | 0.022375 | -39.710579 | 0.037213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.287511295874332, -0.0001264018807872, 0.0311411067689536], [-1.6433244066842772, 2.847096761210438, -0.047904217680108], [0.0457365518583825, -0.0595915379988125, 14.153055771877263]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3265270886645615,0.0,0.021628455045029357],[-1.6627283384636202,2.880932499348614,-0.032677043913876366],[0.0,0.0,15.26199659]],"pbc":[true,true,true],"a":3.3265974,"b":3.32648544,"c":15.26199659,"alpha":90.56284233,"beta":89... | 0.08484 | 0.116074 | [
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0.20768306... | 6 | 6 | 0.905633 | 0.051606 | 0.898669 | 0.067385 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-1407f2b9e5b445d390170a5faa2ecd5c | Li2 Mg2 Sb2 | Li4 Mg4 Sb4 | F-43m | 216 | 0.000015 | 2026-01-15 15:35:37 | 1,064 | 3.218091 | 3.218479 | 3.309658 | 0.000388 | 0.091179 | 0.091568 | 0.091568 | -18.482409 | 0.028402 | 0.028399 | 0.032209 | -18.475605 | 0.002002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.660957403364474, 0.0035161653621631, 0.0008369417502687], [-0.0024891142750072, 4.661339995196458, 0.0004451198399414], [-0.0023307028485227, -0.0004779779300542, 6.598813401700949]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.700516403818183,0.0,0.0025025582042568703],[-0.006062723196234829,4.7066418388829545,0.0007903508618793228],[0.0,0.0,6.65247975]],"pbc":[true,true,true],"a":4.70051707,"b":4.70664581,"c":6.65247975,"alpha":89.99037876,"beta":... | 0.02967 | 0.032209 | [
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0.002... | 1 | 1 | 0.126943 | 0.012905 | 0.124023 | 0.002024 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-117984906ca5447da192b112bf7473c4 | Ta19 W1 | Ta19 W1 | P4/m | 83 | 0.000097 | 2026-01-16 09:22:14 | 1,064 | 3.727523 | 1.809397 | 1.821629 | 1.918126 | 0.012232 | 1.905894 | 1.918126 | -238.169712 | 0.5461 | 7.578299 | 7.442844 | -238.434204 | 0.004488 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2563924293868296, -7.54867972902e-05, -4.66880915308e-05], [-0.0003146991932254, 10.33967596044368, 0.0025412864943761], [-9.43807476121e-05, 0.0056957967645236, 10.327354740432675]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3086284699561004,0.0,-0.00001704386782450092],[-0.0000740530986418707,10.493979947886547,-0.0032129384953371834],[0.0,0.0,10.48980144]],"pbc":[true,true,true],"a":3.3086284699999995,"b":10.49398044,"c":10.48980144,"alpha":90.... | 5.189081 | 7.578299 | [
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0.03583901752... | 6 | 6 | 0.333825 | 2.454262 | 0.300871 | 2.286561 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-badd3b53f9084bc9a11527afd040cd3f | Bi2 Te2 Br2 | Bi2 Te2 Br2 | P6_3mc | 186 | 0.000119 | 2026-01-16 03:16:31 | 1,064 | 3.812442 | 3.813845 | 3.358237 | 0.001402 | 0.455608 | 0.454206 | 0.455608 | -20.314047 | 0.064932 | 0.064895 | 0.156377 | -20.383144 | 0.050933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.322091558725238, -0.0036384139784993, 0.0119093531009256], [-2.161366038473025, 3.7465553273877124, -0.0034982248480496], [-0.0105356204387869, -0.0116943460661953, 13.212852048807006]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.334465771293891,0.0,0.01801300341133418],[-2.164410388148848,3.753821986208574,-0.0030548313889035917],[0.0,0.0,14.95329378]],"pbc":[true,true,true],"a":4.3345032,"b":4.33311218,"c":14.95329378,"alpha":90.04039336,"beta":89.7... | 0.095401 | 0.156377 | [
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0.0476509... | 1 | 1 | 0.422139 | 0.054476 | 0.470784 | 0.077054 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3054514_K1Cl14 | K1 Cl14 | K2 Cl28 | C2/m | 12 | -0.000295 | 2025-12-31 08:35:18 | 1,064 | 2.222909 | 1.968655 | 1.882771 | 0.254254 | 0.085884 | 0.340138 | 0.340138 | -30.056127 | 0.069459 | 0.061666 | 0.063444 | -30.817209 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.857663522293601, -0.4540150363222059, 1.6756570483135138], [1.5533076267838757, 7.524769206812512, 0.2763015735062602], [-0.4306385526652427, -0.2042159966066167, 7.676393813581525]], "pbc": [true, true, true], "a": 8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.123460133022421, 0.1948820960797009, 2.4211738863757115], [2.2636974229050484, 7.9146394466044026, 0.4560406085254025], [0.17157041442871115, -0.21615506122876374, 8.237460705289132]], "pbc": [true, true, true], "a": ... | 0.064856 | 0.069459 | [
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cd-251201-c67d77f2c48b4710a8e9c0465fdfce7d | La3 N2 F1 | La3 N2 F1 | P-3m1 | 164 | 0.00352 | 2026-01-16 00:53:36 | 1,064 | 0.862131 | 0.863462 | 1.786041 | 0.001331 | 0.92258 | 0.92391 | 0.92391 | -44.212709 | 3.375125 | 3.361007 | 1.359207 | -44.392982 | 0.024788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6861843812487547, -0.0002699715294415, 0.0015730726944688], [-1.842630819482193, 3.1923344987024023, -0.0017033995458303], [-0.0029885209488844, 0.0022099520970967, 9.17241728212014]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.733178595095458,0.0,0.002819744459580132],[-1.865885250434767,3.2345464052524857,-0.0031243882502342626],[0.0,0.0,9.40032728]],"pbc":[true,true,true],"a":3.73317966,"b":3.7341435399999994,"c":9.40032728,"alpha":90.04793985,"b... | 2.698446 | 3.375125 | [
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-0.0335... | 6 | 6 | 0.358369 | 2.246234 | 0.343897 | 2.204806 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251029-046714c4eadb4b1988d08e7bcb93ebbd | Cs1 Ba1 I1 Cl2 | Cs1 Ba1 I1 Cl2 | P4mm | 99 | -0.001257 | 2026-01-16 09:16:54 | 1,064 | 1.705463 | 1.705434 | 1.742672 | 0.000029 | 0.037239 | 0.037209 | 0.037239 | -18.413297 | 0.002169 | 0.00217 | 0.002668 | -18.764986 | 0.086352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.92531727452999, 0.000524167010376, 0.0022849301085475], [0.0005195825445549, 5.924299132867358, -0.0145225175123421], [0.0015659955106858, 0.0109521322118624, 6.993501424375697]], "pbc": [true, true, true], "a": 5.925... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.276389432401386,0.0,0.0009211679858285225],[3.651968753937456e-6,6.275665849820543,-0.025158864042678912],[0.0,0.0,7.3342836]],"pbc":[true,true,true],"a":6.2763895,"b":6.275716280000001,"c":7.3342836,"alpha":90.22969499000001... | 0.002336 | 0.002668 | [
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cd-251023-663499558915418488c6efeff3839d50 | Na2 B2 S4 | Na2 B2 S4 | P4_2/m | 84 | 0.003988 | 2026-01-16 09:02:17 | 1,064 | 2.072419 | 1.896764 | 1.896342 | 0.175655 | 0.000422 | 0.176077 | 0.176077 | -38.17138 | 0.004536 | 0.003559 | 0.003559 | -38.359417 | 0.004041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.102862884950182, 0.0088553203027004, 0.0529209071725111], [0.0739510315310606, 6.254826127489187, 0.0360226756404211], [0.0101748448589419, -0.0024198136268636, 6.26043814346155]], "pbc": [true, true, true], "a": 5.10... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.037311183993644,0.0,0.04525227973333867],[0.062117546125480275,6.327846190883486,0.03881305886825564],[0.0,0.0,6.33806758]],"pbc":[true,true,true],"a":5.03751444,"b":6.328270099999999,"c":6.33806758,"alpha":89.64858668,"beta"... | 0.003885 | 0.004536 | [
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-0.026... | 6 | 6 | 0.220565 | 0.049199 | 0.21303 | 0.046236 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251124-eca07402f09e44899a3fbc98cf205e7b | Mo1 W2 Se6 | Mo1 W2 Se6 | P-6m2 | 187 | 0.000015 | 2026-01-16 06:06:03 | 1,064 | 4.241892 | 4.241881 | 3.125798 | 0.000012 | 1.116083 | 1.116094 | 1.116094 | -63.177596 | 0.091928 | 0.09194 | 0.017707 | -63.091759 | 0.054633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.285932699565515, -7.5534970121e-06, 0.0082732846168266], [-1.642966189910558, 2.845574947419356, 0.020971608228089], [0.0132165577945127, 0.1511548974171893, 21.177926832529753]], "pbc": [true, true, true], "a": 3.285... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3253272289764566,0.0,0.004671291536775073],[-1.6626508185916864,2.8798076672552186,0.006887518042938742],[0.0,0.0,23.53663303]],"pbc":[true,true,true],"a":3.32533051,"b":3.3253191400000004,"c":23.53663303,"alpha":89.88132688,... | 0.067192 | 0.09194 | [
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0.2325687... | 6 | 6 | 0.814305 | 0.071046 | 0.828848 | 0.080633 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-8bda6cdea54c49dcb593a4075707824e | K1 Mo2 N4 | K4 Mo8 N16 | F-43m | 216 | 0.000814 | 2026-01-15 15:44:03 | 1,064 | 3.26476 | 3.267208 | 3.259428 | 0.002447 | 0.00778 | 0.005332 | 0.00778 | -58.218162 | 0.51552 | 0.516282 | 0.518818 | -58.442398 | 0.001095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2915210167157865, -0.0018751853528948, 3.0578141833502315], [-1.7587909829508084, 4.992816969753134, -3.056510056420826], [-0.0006195800883252, -0.0003019001889859, 6.108054504400648]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.28745863530854,0.0,3.056785466748316],[-1.7560229341865008,4.9860216578947245,-3.0548773563012785],[0.0,0.0,6.10492816]],"pbc":[true,true,true],"a":6.10746725,"b":6.105432349999999,"c":6.10492816,"alpha":120.02342167999997,"b... | 0.516873 | 0.518818 | [
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0.083... | 6 | 6 | 0.033892 | 0.627795 | 0.033859 | 0.625547 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251104-52232dd6baa24ce88bfc30b7b2c067ff | Mo1 W1 Se4 | Mo1 W1 Se4 | P-6m2 | 187 | 0.000014 | 2026-01-15 19:35:10 | 1,064 | 4.31359 | 4.313369 | 3.14311 | 0.000221 | 1.170258 | 1.170479 | 1.170479 | -41.553378 | 0.101771 | 0.10173 | 0.018517 | -41.473808 | 0.038037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.286248994165763, 4.09311774866e-05, 0.0290758866471342], [-1.6432969718662682, 2.8461546370720843, 0.0017816933860484], [0.0225188366207132, 0.0152341408395968, 14.087545250729141]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.325583526280166,0.0,0.02589220013514292],[-1.662997506962606,2.879741966465472,0.0010025611394046514],[0.0,0.0,15.23474194]],"pbc":[true,true,true],"a":3.32568432,"b":3.3254286200000003,"c":15.23474194,"alpha":89.982726279999... | 0.074006 | 0.101771 | [
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0.2261... | 6 | 6 | 0.845128 | 0.060393 | 0.856748 | 0.072891 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251116-bfd13ec588de4a99b11a63dcce3160da | Rb4 Ge8 | Rb2 Ge4 | Cmmm | 65 | 0.004462 | 2026-01-15 17:36:07 | 1,064 | 2.095815 | 3.830497 | 3.671642 | 1.734682 | 0.158854 | 1.575827 | 1.734682 | -39.973906 | 0.098697 | 0.257499 | 0.388791 | -41.328835 | 0.010068 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.671198927035659, -0.0028461088297694, -0.0007099183512634], [-0.0013033186434569, 7.370066696368314, -0.0045198881212998], [0.001298649265875, -0.0049887731712222, 9.129530778000078]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.814833803892271,0.0,-0.0014711801605544444],[0.0024892358237082264,7.560257186136375,-0.0002480646497618969],[0.0,0.0,8.72837472]],"pbc":[true,true,true],"a":5.814833990000001,"b":7.560257599999999,"c":8.72837472,"alpha":90.0... | 0.248329 | 0.388791 | [
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0.007... | 6 | 6 | 1.362998 | 0.867144 | 1.392702 | 0.866774 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-69004a58b8844301993a51d4e079bc4e | Hg7 Te7 | Hg4 Te4 | F-43m | 216 | 0.000015 | 2026-01-15 16:32:32 | 1,064 | 4.297504 | 4.443335 | 4.07499 | 0.145831 | 0.368345 | 0.222514 | 0.368345 | -25.417105 | 1.422512 | 0.96225 | 0.665462 | -26.293253 | 0.002591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634056253460782, -0.0027258751564076, -0.0081233924897275], [-2.314790998234269, 7.6440320113233655, -0.7718308575149241], [0.0129461589060658, 0.0090786280719903, 13.88616662650435]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.71124981220522,0.0,-0.012655512784957475],[-2.348045606692819,7.785378554215696,-0.7879806982311619],[0.0,0.0,14.12450167]],"pbc":[true,true,true],"a":4.71126681,"b":8.169844,"c":14.12450167,"alpha":95.53477665000001,"beta":9... | 1.016741 | 1.422512 | [
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0.0645251... | 1 | 1 | 0.530968 | 0.93259 | 0.542384 | 1.154508 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-bfbdd62d095240e4b7f97417b42d5b61 | Ta12 | Ta2 | Im-3m | 229 | 0.000008 | 2026-01-15 15:13:33 | 1,064 | 3.959954 | 4.227877 | 4.032505 | 0.267923 | 0.195372 | 0.072551 | 0.267923 | -142.334602 | 0.276114 | 0.366259 | 0.292399 | -142.28273 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2622338430212383, 0.026928373283143, -0.3903428406678274], [-0.0437370567011865, 4.562222344774793, -0.7275482282498592], [-0.0598571848522525, 0.08046917149339, 14.14019918525213]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2985288978022105,0.0,-0.3832425866605875],[-0.08912660938074905,4.634134444132079,-0.7671364442659929],[0.0,0.0,14.3857617]],"pbc":[true,true,true],"a":3.3207179600000005,"b":4.69804682,"c":14.3857617,"alpha":99.3978172699999... | 0.311591 | 0.366259 | [
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0.00886210241... | 6 | 6 | 0.343769 | 2.495923 | 0.295894 | 2.309092 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-ae02c55b0683497e93f84e8b81502db2 | Ca3 P1 N4 | Ca9 P3 N12 | R3m | 160 | 0.028011 | 2026-01-16 01:35:16 | 1,064 | 1.981064 | 1.982486 | 1.979132 | 0.001422 | 0.003353 | 0.001931 | 0.003353 | -50.851125 | 0.213572 | 0.214125 | 0.213225 | -51.067497 | 0.004546 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.919577210429143, 0.0299502283452911, 0.0182400931550781], [-0.0158588536935309, 4.919778479642703, -0.0211347724839028], [-0.0324045910023035, 0.0353715459037218, 4.919132476749014]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.980964731885391,0.0,0.051243689210669276],[-0.04634990220739251,4.975916887226987,-0.057440826607008326],[0.0,0.0,4.98088579]],"pbc":[true,true,true],"a":4.98122832,"b":4.97646427,"c":4.98088579,"alpha":90.66135108,"beta":89.... | 0.213641 | 0.214125 | [
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0.0... | 6 | 6 | -0.025377 | 0.191983 | -0.027338 | 0.175031 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-e412edb431d94d3dae68c395e45509e2 | Tl4 S2 | Tl2 S1 | P-3m1 | 164 | 0.000206 | 2026-01-16 00:13:45 | 1,064 | 3.824254 | 3.832263 | 3.74269 | 0.00801 | 0.089574 | 0.081564 | 0.089574 | -19.201025 | 0.148382 | 0.149807 | 0.928076 | -19.790033 | 0.040457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347617070123834, 0.0003087406851998, 0.0056710763996499], [-2.1759880741781226, 3.7695113776710736, 0.0062985855251928], [-0.0096073882093731, -0.014418030179496, 11.163034818359886]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1789626722629,0.0,0.011735415120236936],[-2.091836508594414,3.6213520425082426,0.010705588237830303],[0.0,0.0,13.35082701]],"pbc":[true,true,true],"a":4.17897915,"b":4.18211492,"c":13.35082701,"alpha":89.85333122,"beta":89.83... | 0.408755 | 0.928076 | [
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0.... | 6 | 6 | 0.106524 | 0.230543 | 0.060494 | 0.266456 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251105-05e6ee4fc9eb4599b9860b9ea24fc31d | Mo2 W1 Se6 | Mo2 W1 Se6 | P3m1 | 156 | 0.000016 | 2026-01-16 02:57:19 | 1,064 | 3.521764 | 3.521622 | 2.463816 | 0.000142 | 1.057806 | 1.057947 | 1.057947 | -61.601839 | 0.083779 | 0.083782 | 0.009497 | -61.328686 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.295976713030457, 2.47640850837e-05, -0.0082914424997437], [-1.6480734178914898, 2.8542742098682776, -0.0190432731016842], [0.0191073812712196, 0.016109839413949, 32.84394617143103]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3257572354191907,0.0,-0.008242726272403541],[-1.6629784718540306,2.8802450527992316,-0.014600673247251433],[0.0,0.0,22.83253203]],"pbc":[true,true,true],"a":3.3257674499999994,"b":3.3258866699999996,"c":22.83253203,"alpha":90... | 0.05902 | 0.083782 | [
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0.225355... | 6 | 6 | 0.873202 | 0.050357 | 0.892658 | 0.064406 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251027-cc922231b7084e64a682cb7642529b51 | Mo2 W6 | Mo4 W12 | Cmcm | 63 | 0.000079 | 2026-01-16 11:16:17 | 1,064 | 3.496744 | 2.029368 | 2.028919 | 1.467376 | 0.000449 | 1.467825 | 1.467825 | -99.972388 | 6.023389 | 4.042021 | 4.04166 | -99.472786 | 0.002233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1351898107172076, -8.88296416531e-05, 7.43870100325e-05], [0.000154155650393, 6.276483658760228, 0.0023707279068107], [4.89759780259e-05, -0.0026081671659073, 6.2764146256988855]], "pbc": [true, true, true], "a": 3.13... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1853262695976268,0.0,0.000050629848457540444],[0.000337309032893502,6.37126151626602,0.005054332626253458],[0.0,0.0,6.37145621]],"pbc":[true,true,true],"a":3.1853262700000005,"b":6.37126353,"c":6.37145621,"alpha":89.95454717,... | 4.702357 | 6.023389 | [
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0.52085348913917... | 6 | 6 | 1.083463 | 2.421775 | 1.164812 | 2.586705 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=309-step=5890.ckpt |
cd-251023-90da9eeba5d449088690c40adba341ee | Hf2 Ge4 | Hf4 Ge8 | Cmcm | 63 | 0.000001 | 2026-01-16 11:03:30 | 1,064 | 5.511187 | 5.312297 | 5.364747 | 0.198891 | 0.05245 | 0.14644 | 0.198891 | -40.713644 | 2.773822 | 3.202061 | 2.670508 | -40.880936 | 0.004297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7696105629961876, 5.41489017952e-05, -0.0006058412005964], [-0.0001564536559911, 3.683403347980025, -0.9348819636565405], [0.0005338066814709, -0.0337875906705482, 7.594373440201238]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8208304273624836,0.0,-0.0008856190484546857],[-0.00014176274046909427,3.691878818354785,-0.9376765529100444],[0.0,0.0,7.75023025]],"pbc":[true,true,true],"a":3.8208305299999994,"b":3.8090952400000004,"c":7.75023025,"alpha":10... | 2.88213 | 3.202061 | [
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0.14550088... | 6 | 6 | 0.492655 | 2.87356 | 0.48112 | 2.852402 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-33d92ce1be7443fab7516d55c194c498 | K8 As8 | K4 As4 | Cmcm | 63 | 0.000014 | 2026-01-16 11:20:16 | 1,064 | 1.657813 | 1.498255 | 2.452359 | 0.159558 | 0.954104 | 0.794546 | 0.954104 | -52.478189 | 0.710243 | 1.019886 | 0.41142 | -53.198517 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.656154942995775, -0.271104542718235, 0.0194360320209974], [-1.4561821476074135, 6.500744979842178, 0.0010321362085678], [-0.0089413563065321, 0.0039700659283789, 11.625398153984008]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.508558340140068,0.0,0.026124478045443468],[-1.1630738636432572,6.403497219156644,-0.0025050773880598235],[0.0,0.0,12.24572952]],"pbc":[true,true,true],"a":6.50861077,"b":6.5082658,"c":12.24572952,"alpha":90.02205355,"beta":89... | 0.71385 | 1.019886 | [
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0.0276963239... | 1 | 1 | 0.724698 | 0.421103 | 0.692996 | 0.407351 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251029-11505411064d4e8eb0d4b72bc2b1054a | K8 Se8 | K8 Se8 | Pnma | 62 | 0.000005 | 2026-01-16 11:43:33 | 1,064 | 2.415576 | 1.902325 | 1.889299 | 0.51325 | 0.013026 | 0.526277 | 0.526277 | -51.558572 | 0.014344 | 0.01188 | 0.007119 | -51.885933 | 0.00391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.016241105470045, -1.93046464411e-05, -0.0016126919262624], [-0.001413732524832, 8.969051399017149, 0.0029063304104873], [0.0014344036862767, -0.0020146037409568, 10.39449532785681]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.017418993861295,0.0,-0.002443552573910243],[-0.0013832288127829098,8.97813703728633,0.004653829195604673],[0.0,0.0,10.41350848]],"pbc":[true,true,true],"a":6.01741949,"b":8.97813835,"c":10.41350848,"alpha":89.97030066000002,"... | 0.011115 | 0.014344 | [
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0.00... | 1 | 1 | 0.576049 | 0.129354 | 0.610862 | 0.130917 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251109-72227ebd6f05443e9d65eb4f6dfaa76a | Na2 Ge4 | Na4 Ge8 | Cmcm | 63 | 0.000047 | 2026-01-16 10:49:41 | 1,064 | 4.755672 | 5.063173 | 5.154579 | 0.307501 | 0.091405 | 0.398906 | 0.398906 | -20.915151 | 1.362762 | 3.522346 | 1.195985 | -21.290073 | 0.031005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.147195765906415, 0.2611449614533144, -0.0058814425999491], [-3.751820310992191, 3.533860350191521, 0.005748163256845], [0.001618590972559, -0.0004342632060921, 6.673653461131966]], "pbc": [true, true, true], "a": 5.15... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.669141769290589,0.0,-0.00737779286320597],[-4.318413351430638,3.6694203809884134,0.007155170254275092],[0.0,0.0,6.69473719]],"pbc":[true,true,true],"a":5.66914657,"b":5.66686783,"c":6.69473719,"alpha":89.92765648,"beta":90.07... | 2.027031 | 3.522346 | [
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0.049260... | 6 | 6 | 0.520151 | 1.501318 | 0.46262 | 1.585367 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251027-bfefa8f85cfa41888075b989b2e23294 | Mo3 W3 | Mo6 W6 | Cmmm | 65 | 0.000082 | 2026-01-16 10:29:19 | 1,064 | 4.407851 | 6.408407 | 6.585472 | 2.000556 | 0.177065 | 2.177621 | 2.177621 | -71.861164 | 2.804541 | 2.034843 | 2.267013 | -71.46051 | 0.00201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.134042403050838, -2.70208958066e-05, -2.264539175e-06], [-6.0280428192e-06, 4.225167096564903, -1.3994894170269223], [-0.0002466430641239, -0.0139546375935249, 6.973316025401709]], "pbc": [true, true, true], "a": 3.13... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.180235178074619,0.0,0.00011066312978016221],[-0.00001956139257830724,4.264855400976623,-1.4195420169790438],[0.0,0.0,7.11593475]],"pbc":[true,true,true],"a":3.18023518,"b":4.49489612,"c":7.11593475,"alpha":108.40983888,"beta"... | 2.368799 | 2.804541 | [
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0.475564661425... | [
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0.5071541100893... | 6 | 6 | 1.036476 | 2.299252 | 1.096169 | 2.432856 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=459-step=8740.ckpt |
cd-251023-481f07c8631e49e4abb5f051d2c86d78 | Ta1 Nb5 | Ta2 Nb10 | Cmmm | 65 | 0.000045 | 2026-01-16 10:35:55 | 1,064 | 4.730128 | 4.453599 | 4.558673 | 0.276528 | 0.105074 | 0.171455 | 0.276528 | -62.877119 | 2.413878 | 1.467667 | 0.818901 | -62.377556 | 0.001604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1430297787045696, 4.49005413437e-05, -0.7619334084295706], [-4.21891736393e-05, 4.619320741736613, -0.000309953329223], [-0.0137076455220916, 0.0002695529815443, 7.190238742068967]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.228735717950859,0.0,-0.7604676615363243],[-0.00015322052027447048,4.695685252119411,-0.00048822169143368944],[0.0,0.0,7.23436648]],"pbc":[true,true,true],"a":3.31708387,"b":4.69568528,"c":7.23436648,"alpha":90.00595718,"beta"... | 1.566815 | 2.413878 | [
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-0.03173250721... | 6 | 6 | 0.945322 | 2.805509 | 0.975325 | 2.760709 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-1497bd0673ed4e418030acdb7bdacf6c | Rb4 Hg2 Pb2 | Rb8 Hg4 Pb4 | Cmcm | 63 | 0.001976 | 2026-01-16 11:50:03 | 1,064 | 4.396766 | 4.628746 | 4.117505 | 0.23198 | 0.511241 | 0.279261 | 0.511241 | -12.868107 | 3.465855 | 2.397518 | 2.034096 | -13.357898 | 0.016582 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.116947882209583, -0.0049325828289929, -0.0084018411031251], [0.0157336682926254, 6.878055121585078, 1.957778465333539], [0.0160193590254874, 0.0148532582058157, 7.1531550777094495]], "pbc": [true, true, true], "a": 7.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.263575053003746,0.0,-0.024934318123034763],[0.016347559208013406,6.956429384967265,1.9653235284639101],[0.0,0.0,7.23379136]],"pbc":[true,true,true],"a":7.26361785,"b":7.22873942,"c":7.23379136,"alpha":74.22404686,"beta":90.19... | 2.632489 | 3.465855 | [
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-0.082026... | 6 | 6 | 0.815428 | 2.168009 | 0.821103 | 2.106484 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
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