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cd-251023-94c1fee71cf0445b849b4ed40cea0d05 | K3 W1 N3 | K3 W1 N3 | Pm | 6 | 0.016276 | 2025-11-25 19:47:01 | 1,064 | 2.314559 | 2.259499 | 2.42387 | 0.05506 | 0.164371 | 0.109311 | 0.164371 | -43.176957 | 0.119936 | 0.02713 | 0.098726 | -43.363129 | 0.008591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4907468588510717, 0.0, 0.0016097124121246], [0.0247808654478293, 6.22506901349431, -1.937478437125431], [0.0, 0.0, 6.60836837]], "pbc": [true, true, true], "a": 3.49074723, "b": 6.519656509999999, "c": 6.60836837, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4907468588510717,0.0,0.0016097124121245978],[0.024780865447829276,6.22506901349431,-1.937478437125431],[0.0,0.0,6.60836837]],"pbc":[true,true,true],"a":3.49074723,"b":6.519656509999999,"c":6.60836837,"alpha":107.2880013500000... | 0.081931 | 0.119936 | [
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cd-251023-7a78403a18e64d4d853ded9a091dbc9a | B2 N2 | B2 N2 | P-1 | 2 | -0.000071 | 2025-11-25 19:52:15 | 1,064 | 1.653604 | 1.627423 | 1.356134 | 0.026181 | 0.271289 | 0.29747 | 0.29747 | -35.19552 | 0.002691 | 0.002519 | 0.000664 | -35.135834 | 0.000069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5130914515762446, 0.0, -0.0203100380007865], [-1.2616778708567782, 2.0790788918906884, -0.6321390808018104], [0.0, 0.0, 15.80856526]], "pbc": [true, true, true], "a": 2.5131735199999996, "b": 2.5127673799999997, "c": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.5130914515762446,0.0,-0.020310038000786457],[-1.2616778708567782,2.0790788918906884,-0.6321390808018104],[0.0,0.0,15.80856526]],"pbc":[true,true,true],"a":2.5131735199999996,"b":2.5127673799999997,"c":15.80856526,"alpha":104.... | 0.001958 | 0.002691 | [
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cd-251023-4a22d10594f94d07b230d7b516d62f08 | Ta1 Br2 O1 | Ta2 Br4 O2 | Immm | 71 | 0.003587 | 2025-11-25 19:38:42 | 1,064 | 2.338538 | 2.080453 | 2.322852 | 0.258085 | 0.242399 | 0.015685 | 0.258085 | -26.254437 | 0.018943 | 0.174025 | 0.029038 | -26.516825 | 0.001011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7870780506812305, 0.0, -0.8613544456763328], [-0.1586803924269612, 3.267204175055438, -0.6972968403148911], [0.0, 0.0, 8.52732744]], "pbc": [true, true, true], "a": 3.88379861, "b": 3.3445516099999995, "c": 8.52732744... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7870780506812305,0.0,-0.8613544456763328],[-0.1586803924269612,3.267204175055438,-0.6972968403148911],[0.0,0.0,8.52732744]],"pbc":[true,true,true],"a":3.88379861,"b":3.3445516099999995,"c":8.52732744,"alpha":102.0337242300000... | 0.074002 | 0.174025 | [
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0.0... | 6 | 6 | 0.226848 | 0.312631 | 0.226789 | 0.312702 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b37f9a0f2a68460bab67db48d69de931 | K2 Sb2 S4 | K2 Sb2 S4 | P2_1/m | 11 | 0.003331 | 2025-11-25 19:51:29 | 1,064 | 3.337058 | 2.555277 | 2.931762 | 0.781782 | 0.376485 | 0.405296 | 0.781782 | -32.567891 | 0.041923 | 0.023207 | 0.030477 | -32.691872 | 0.010173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0705476327183066, 0.0, 0.0009345536359745], [0.0334260870303436, 6.448474610029895, -0.5780102410722785], [0.0, 0.0, 8.87430602]], "pbc": [true, true, true], "a": 4.07054774, "b": 6.474414099999999, "c": 8.87430602, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0705476327183066,0.0,0.0009345536359744773],[0.03342608703034358,6.448474610029895,-0.5780102410722785],[0.0,0.0,8.87430602]],"pbc":[true,true,true],"a":4.07054774,"b":6.474414099999999,"c":8.87430602,"alpha":95.12196126,"bet... | 0.031869 | 0.041923 | [
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0.01... | 6 | 6 | 0.68321 | 0.108805 | 0.700853 | 0.119043 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-ff82e72681274cc39041a7f538daf6e1 | Na2 Sb2 F8 | Na2 Sb2 F8 | Pmn2_1 | 31 | 0.002677 | 2025-11-25 20:25:54 | 1,064 | 1.655054 | 1.670001 | 1.624286 | 0.014947 | 0.045716 | 0.030769 | 0.045716 | -55.591287 | 0.002175 | 0.002156 | 0.00197 | -56.078232 | 0.021229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.155958877030652, 0.0, 0.0015604926202003], [0.0037805839114918, 5.606317417983718, -0.0063598329352307], [0.0, 0.0, 8.14961826]], "pbc": [true, true, true], "a": 4.155959170000001, "b": 5.6063223, "c": 8.14961826, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.155958877030652,0.0,0.0015604926202003474],[0.0037805839114917806,5.606317417983718,-0.006359832935230727],[0.0,0.0,8.14961826]],"pbc":[true,true,true],"a":4.155959170000001,"b":5.6063223,"c":8.14961826,"alpha":90.06499656,"b... | 0.0021 | 0.002175 | [
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cd-251023-f6d7c9c0d10241ba829557882dbf0396 | B2 N2 | B2 N2 | P-1 | 2 | -0.000071 | 2025-11-25 19:48:04 | 1,064 | 1.783875 | 1.815409 | 1.454923 | 0.031534 | 0.360486 | 0.328952 | 0.360486 | -35.196727 | 0.002999 | 0.003195 | 0.00079 | -35.135834 | 0.000102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.3987857851207512, 0.0, -0.747155712458589], [-1.2239486579466565, 2.174744915834658, 0.2953578178647125], [0.0, 0.0, 12.00139701]], "pbc": [true, true, true], "a": 2.51245197, "b": 2.5129269799999996, "c": 12.00139701... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.3987857851207512,0.0,-0.747155712458589],[-1.2239486579466565,2.174744915834658,0.2953578178647125],[0.0,0.0,12.00139701]],"pbc":[true,true,true],"a":2.51245197,"b":2.5129269799999996,"c":12.00139701,"alpha":83.25011662,"beta... | 0.002328 | 0.003195 | [
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0.03154259628... | 2 | 2 | 0.363957 | 0.01029 | 0.363957 | 0.01029 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-aecc8e84aa504e32926d32e3733552c1 | K3 Ge4 | K6 Ge8 | Cmmm | 65 | 0.004452 | 2025-11-25 19:52:13 | 1,064 | 4.761587 | 2.375694 | 3.711397 | 2.385893 | 1.335703 | 1.05019 | 2.385893 | -22.053289 | 1.034655 | 0.73227 | 1.873998 | -22.510391 | 0.012461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.104028444898637, 0.0, 0.0053407716449861], [0.0010809327738038, 5.369049795533134, -1.6452357294568511], [0.0, 0.0, 9.64536717]], "pbc": [true, true, true], "a": 4.10403192, "b": 5.61546948, "c": 9.64536717, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.104028444898637,0.0,0.005340771644986141],[0.0010809327738037732,5.369049795533134,-1.6452357294568511],[0.0,0.0,9.64536717]],"pbc":[true,true,true],"a":4.10403192,"b":5.61546948,"c":9.64536717,"alpha":107.03661399000002,"bet... | 1.213641 | 1.873998 | [
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cd-251023-f92feae8b9a9480d804639232a40b6bf | B2 Pb2 O5 | B2 Pb2 O5 | P1 | 1 | 0.005141 | 2025-11-25 20:54:41 | 1,064 | 2.125569 | 2.212615 | 2.12907 | 0.087046 | 0.083545 | 0.003501 | 0.087046 | -62.146106 | 0.006704 | 0.00818 | 0.006247 | -62.272388 | 0.029046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.478932304795276, 0.0, 0.072967989769262], [0.2570164830164417, 5.415412372482003, -2.7941411011249273], [0.0, 0.0, 5.45316905]], "pbc": [true, true, true], "a": 4.47952664, "b": 6.09917807, "c": 5.45316905, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.478932304795276,0.0,0.07296798976926204],[0.2570164830164417,5.415412372482003,-2.7941411011249273],[0.0,0.0,5.45316905]],"pbc":[true,true,true],"a":4.47952664,"b":6.09917807,"c":5.45316905,"alpha":117.26570920000002,"beta":8... | 0.007044 | 0.00818 | [
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cd-251023-086f87c6b48744ce8ce35c55c079fb43 | Hf4 As1 C2 Se1 | Hf4 As1 C2 Se1 | P-6m2 | 187 | null | 2025-11-25 19:42:48 | 1,064 | 4.11817 | 4.118952 | 5.925311 | 0.000782 | 1.806359 | 1.807141 | 1.807141 | -75.153481 | 1.970717 | 1.964808 | 3.449059 | -75.077431 | 0.004353 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.444056364944009, 0.0, 0.0001866178886462], [-1.7218815516705819, 2.9829490852067284, 0.0002146184596009], [0.0, 0.0, 12.41949089]], "pbc": [true, true, true], "a": 3.4440563699999998, "b": 3.44425048, "c": 12.41949089... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.444056364944009,0.0,0.000186617888646179],[-1.7218815516705819,2.9829490852067284,0.00021461845960093126],[0.0,0.0,12.41949089]],"pbc":[true,true,true],"a":3.4440563699999998,"b":3.44425048,"c":12.41949089,"alpha":89.99642978... | 2.461528 | 3.449059 | [
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0.1886881567947... | 6 | 6 | 0.524041 | 2.388477 | 0.523052 | 2.391747 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b6d6153dd22b4e03a78418dca2edab7c | Ta2 C1 | Ta2 C1 | P-3m1 | 164 | 0.000009 | 2025-11-25 20:58:53 | 1,064 | 4.309188 | 4.296385 | 2.714321 | 0.012803 | 1.582064 | 1.594867 | 1.594867 | -34.744337 | 2.618683 | 2.559477 | 1.257036 | -34.719967 | 0.000337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1228563754993264, 0.0, -0.0035117186580237], [-1.5626198700912735, 2.7032717925238465, 0.0050677124768055], [0.0, 0.0, 4.97938641]], "pbc": [true, true, true], "a": 3.1228583500000004, "b": 3.1224165199999994, "c": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1228563754993264,0.0,-0.0035117186580236937],[-1.5626198700912735,2.7032717925238465,0.005067712476805545],[0.0,0.0,4.97938641]],"pbc":[true,true,true],"a":3.1228583500000004,"b":3.1224165199999994,"c":4.97938641,"alpha":89.9... | 2.145066 | 2.618683 | [
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cd-251023-2475a106df9e4d92a8d527cde4a2c56f | Sr1 La1 N1 O5 | Sr1 La1 N1 O5 | P1 | 1 | 0.003599 | 2025-11-25 22:29:47 | 1,064 | 1.890859 | 1.859227 | 1.957117 | 0.031632 | 0.09789 | 0.066258 | 0.09789 | -55.696987 | 0.006981 | 0.00511 | 0.010398 | -55.830574 | 0.006272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.074384154833579, 0.0, 0.9604705284226908], [-0.1810468574904282, 4.274968703626834, 0.5385034981895612], [0.0, 0.0, 7.69397732]], "pbc": [true, true, true], "a": 4.18606138, "b": 4.31255393, "c": 7.69397732, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.074384154833579,0.0,0.9604705284226908],[-0.1810468574904282,4.274968703626834,0.5385034981895612],[0.0,0.0,7.69397732]],"pbc":[true,true,true],"a":4.18606138,"b":4.31255393,"c":7.69397732,"alpha":82.82681993,"beta":76.735605... | 0.007496 | 0.010398 | [
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cd-251023-fe4b426d15244cdb880fae207ba982f2 | Ca1 B2 Pb1 O5 | Ca1 B2 Pb1 O5 | P1 | 1 | 0.001147 | 2025-11-25 21:39:12 | 1,064 | 1.912959 | 2.017429 | 1.976971 | 0.104469 | 0.040458 | 0.064011 | 0.104469 | -65.109051 | 0.003738 | 0.004263 | 0.003743 | -65.176125 | 0.014574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6999111708040755, 0.0, -0.0738440794053084], [0.0698528637576086, 5.057220777792878, -1.7405325121566952], [0.0, 0.0, 6.45492612]], "pbc": [true, true, true], "a": 3.7006480000000006, "b": 5.3488143400000006, "c": 6.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6999111708040755,0.0,-0.07384407940530836],[0.06985286375760856,5.057220777792878,-1.7405325121566952],[0.0,0.0,6.45492612]],"pbc":[true,true,true],"a":3.7006480000000006,"b":5.3488143400000006,"c":6.45492612,"alpha":108.9901... | 0.003915 | 0.004263 | [
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cd-251023-110acfb2e29749cda525c6cdfbdf7e27 | Cd2 Sn2 As4 | Cd2 Sn2 As4 | Pmc2_1 | 26 | -0.000068 | 2025-11-25 21:13:56 | 1,064 | 3.369847 | 3.749127 | 3.450023 | 0.37928 | 0.299104 | 0.080177 | 0.37928 | -28.774582 | 0.630133 | 0.47387 | 1.302252 | -29.438519 | 0.012525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.358583428088009, 0.0, 0.0124712165483923], [0.0100115930594037, 7.16626040932906, -0.0260473881335079], [0.0, 0.0, 7.5703491]], "pbc": [true, true, true], "a": 4.35860127, "b": 7.16631474, "c": 7.5703491, "alpha": 90.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.358583428088009,0.0,0.012471216548392287],[0.010011593059403677,7.16626040932906,-0.026047388133507925],[0.0,0.0,7.5703491]],"pbc":[true,true,true],"a":4.35860127,"b":7.16631474,"c":7.5703491,"alpha":90.2082533,"beta":89.8360... | 0.802085 | 1.302252 | [
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cd-251023-e7856d5cfd0647e2a8ed205a3a3f6dd0 | Hf2 C1 N4 | Hf4 C2 N8 | C2/m | 12 | -0.002134 | 2025-11-25 21:01:43 | 1,064 | 2.433319 | 2.448049 | 2.941418 | 0.01473 | 0.493369 | 0.508099 | 0.508099 | -70.43782 | 0.006555 | 0.00672 | 0.011882 | -70.330986 | 0.00667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5201390491965463, 0.0, -7.52099623351e-05], [-1.7601032627926145, 3.0818069184810244, -0.0492337633833457], [0.0, 0.0, 8.07004068]], "pbc": [true, true, true], "a": 3.52013905, "b": 3.54935506, "c": 8.07004068, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5201390491965463,0.0,-0.00007520996233513411],[-1.7601032627926145,3.0818069184810244,-0.04923376338334571],[0.0,0.0,8.07004068]],"pbc":[true,true,true],"a":3.52013905,"b":3.54935506,"c":8.07004068,"alpha":90.79478589,"beta":... | 0.008385 | 0.011882 | [
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cd-251023-899902c7c45343078d16415e655578ad | Hf4 C1 N1 | Hf4 C1 N1 | P3m1 | 156 | -0.00045 | 2025-11-25 21:22:00 | 1,064 | 3.202524 | 3.194247 | 3.293379 | 0.008277 | 0.099132 | 0.090855 | 0.099132 | -63.012623 | 3.045629 | 3.042188 | 3.394296 | -63.087822 | 0.00513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.242966106091483, 0.0, 0.0021518277707027], [-1.620852284716382, 2.808350377083644, -0.0010294956183234], [0.0, 0.0, 10.48532282]], "pbc": [true, true, true], "a": 3.24296682, "b": 3.24252911, "c": 10.48532282, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.242966106091483,0.0,0.002151827770702719],[-1.620852284716382,2.808350377083644,-0.0010294956183233934],[0.0,0.0,10.48532282]],"pbc":[true,true,true],"a":3.24296682,"b":3.24252911,"c":10.48532282,"alpha":90.01819128000001,"be... | 3.160704 | 3.394296 | [
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cd-251023-06d19ec32201486ead9625c9a7588e32 | K1 La1 C1 N2 F2 | K1 La1 C1 N2 F2 | P1 | 1 | null | 2025-11-25 21:21:21 | 1,064 | 1.768731 | 1.888258 | 1.701559 | 0.119527 | 0.186698 | 0.067171 | 0.186698 | -49.332508 | 0.002883 | 0.00421 | 0.002174 | -49.625488 | 0.008678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9809843950343864, 0.0, 0.4418427785627166], [0.3865734055792152, 4.38631837335971, 1.1859500558276628], [0.0, 0.0, 6.91436186]], "pbc": [true, true, true], "a": 4.00542904, "b": 4.56023085, "c": 6.91436186, "alpha": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9809843950343864,0.0,0.4418427785627166],[0.3865734055792152,4.38631837335971,1.1859500558276628],[0.0,0.0,6.91436186]],"pbc":[true,true,true],"a":4.00542904,"b":4.56023085,"c":6.91436186,"alpha":74.92616397,"beta":83.6667578... | 0.003089 | 0.00421 | [
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cd-251023-19ad0f9e80b049bc80c6c2135445fe74 | La2 Sn1 As2 O2 | La2 Sn1 As2 O2 | P-4m2 | 115 | null | 2025-11-25 21:28:29 | 1,064 | 3.265474 | 3.265609 | 3.480955 | 0.000135 | 0.215346 | 0.215481 | 0.215481 | -46.804849 | 0.231773 | 0.231519 | 0.106982 | -47.427284 | 0.005687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.123493794539209, 0.0, -0.0163527803176883], [-0.0008247440308865, 4.125743306693544, 0.0083010350999399], [0.0, 0.0, 9.46138469]], "pbc": [true, true, true], "a": 4.12352622, "b": 4.12575174, "c": 9.46138469, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.123493794539209,0.0,-0.01635278031768828],[-0.0008247440308865487,4.125743306693544,0.008301035099939924],[0.0,0.0,9.46138469]],"pbc":[true,true,true],"a":4.12352622,"b":4.12575174,"c":9.46138469,"alpha":89.88472049999999,"be... | 0.190091 | 0.231773 | [
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cd-251023-67d96efb262343a29e24a49bd9b5f773 | Nb1 W2 | Nb1 W2 | P-3m1 | 164 | 0.000425 | 2025-11-25 21:21:24 | 1,064 | 6.469414 | 5.676418 | 5.82052 | 0.792995 | 0.144102 | 0.648894 | 0.792995 | -36.405308 | 1.606398 | 3.130962 | 3.026079 | -36.169151 | 0.001945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.794706234497766, 0.0, 0.0037496914379651], [-0.0044563840770289, 3.9545841224806235, -2.2771750382507574], [0.0, 0.0, 4.56424596]], "pbc": [true, true, true], "a": 2.79470875, "b": 4.56336297, "c": 4.56424596, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.794706234497766,0.0,0.0037496914379651267],[-0.004456384077028858,3.9545841224806235,-2.2771750382507574],[0.0,0.0,4.56424596]],"pbc":[true,true,true],"a":2.79470875,"b":4.56336297,"c":4.56424596,"alpha":119.93468718000001,"b... | 2.587813 | 3.130962 | [
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0.3283530209846... | 6 | 6 | 0.644449 | 2.377275 | 0.644769 | 2.376541 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a1c2acb63182423583ac925e2414c27d | Li1 Nb2 N3 | Li2 Nb4 N6 | Immm | 71 | -0.000003 | 2025-11-25 21:42:30 | 1,064 | 2.584003 | 3.903006 | 2.888664 | 1.319003 | 1.014342 | 0.304661 | 1.319003 | -53.934365 | 2.707872 | 1.011464 | 0.753047 | -52.881721 | 0.01034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1092599199991153, 0.0, -2.3454120859e-06], [-1.5544193667850401, 4.668779119200121, -2.128065508533699], [0.0, 0.0, 4.256282]], "pbc": [true, true, true], "a": 3.10925992, "b": 5.361192109999999, "c": 4.256282, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1092599199991153,0.0,-2.3454120858659867e-6],[-1.5544193667850401,4.668779119200121,-2.128065508533699],[0.0,0.0,4.256282]],"pbc":[true,true,true],"a":3.10925992,"b":5.361192109999999,"c":4.256282,"alpha":113.38695106000002,"... | 1.490794 | 2.707872 | [
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cd-251023-34dc37339ac0477ba731960b7e499a2b | Cl4 | Cl6 | R-3m | 166 | -0.002737 | 2025-11-25 21:27:10 | 1,064 | 1.641312 | 1.742356 | 1.453926 | 0.101045 | 0.28843 | 0.187385 | 0.28843 | -7.121447 | 0.001858 | 0.002296 | 0.001135 | -7.373827 | 0.019251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.17883812767708, 0.0, -0.0217261465483718], [-1.9484484390017165, 4.012547575143298, -0.0864214381098199], [0.0, 0.0, 7.15021112]], "pbc": [true, true, true], "a": 5.1788837, "b": 4.461441249999999, "c": 7.15021112, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.17883812767708,0.0,-0.021726146548371836],[-1.9484484390017165,4.012547575143298,-0.08642143810981986],[0.0,0.0,7.15021112]],"pbc":[true,true,true],"a":5.1788837,"b":4.461441249999999,"c":7.15021112,"alpha":91.10993132,"beta"... | 0.001763 | 0.002296 | [
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cd-251023-5be51dca23584949ac6b8d82bd08d31f | K1 B2 O3 F1 | K1 B2 O3 F1 | P3 | 143 | 0.001555 | 2025-11-25 21:36:35 | 1,064 | 1.521184 | 1.584046 | 1.583888 | 0.062862 | 0.000158 | 0.062704 | 0.062862 | -48.822488 | 0.000559 | 0.000789 | 0.000789 | -48.94244 | 0.001063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.99964463403993, 0.0, 0.005895518833014], [-0.0237158520732797, 3.8743190460518813, -2.2334641282150507], [0.0, 0.0, 4.46922036]], "pbc": [true, true, true], "a": 4.99964811, "b": 4.472054619999999, "c": 4.46922036, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.99964463403993,0.0,0.005895518833013961],[-0.02371585207327971,3.8743190460518813,-2.2334641282150507],[0.0,0.0,4.46922036]],"pbc":[true,true,true],"a":4.99964811,"b":4.472054619999999,"c":4.46922036,"alpha":119.9620875900000... | 0.000712 | 0.000789 | [
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cd-251023-293a62b6b82e4a7484cee8f4b352ce45 | Ta2 Te2 Se2 | Ta2 Te2 Se2 | P2_1/m | 11 | -0.00012 | 2025-11-25 21:21:56 | 1,064 | 4.187011 | 3.476445 | 2.789883 | 0.710566 | 0.686562 | 1.397128 | 1.397128 | -40.351295 | 3.33953 | 1.712008 | 0.797274 | -40.48344 | 0.008592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5206151742109495, 0.0, 0.0096209511812145], [0.0007875568596643, 6.515070991972541, -0.0538096906485175], [0.0, 0.0, 6.86415154]], "pbc": [true, true, true], "a": 3.5206283200000006, "b": 6.51529325, "c": 6.86415154, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5206151742109495,0.0,0.009620951181214471],[0.0007875568596643298,6.515070991972541,-0.05380969064851749],[0.0,0.0,6.86415154]],"pbc":[true,true,true],"a":3.5206283200000006,"b":6.51529325,"c":6.86415154,"alpha":90.4732102,"b... | 1.949604 | 3.33953 | [
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0.1177505654... | 6 | 6 | 1.956709 | 1.827592 | 1.934652 | 1.84395 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-9882ffe8fa1746038a6ddd79f3816948 | Rb3 N1 O4 | Rb9 N3 O12 | R3m | 160 | -0.003512 | 2025-11-25 21:49:41 | 1,064 | 1.529872 | 1.531836 | 1.528992 | 0.001964 | 0.002845 | 0.000881 | 0.002845 | -38.784743 | 0.110042 | 0.108269 | 0.111871 | -39.101864 | 0.019692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.592545777076609, 0.0, -0.3027575651380531], [-0.346697955703447, 5.57460761151993, -0.3122274163363955], [0.0, 0.0, 5.59107196]], "pbc": [true, true, true], "a": 5.60073481, "b": 5.59409827, "c": 5.59107196, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.592545777076609,0.0,-0.30275756513805313],[-0.346697955703447,5.57460761151993,-0.3122274163363955],[0.0,0.0,5.59107196]],"pbc":[true,true,true],"a":5.60073481,"b":5.59409827,"c":5.59107196,"alpha":93.19955307,"beta":93.09873... | 0.110061 | 0.111871 | [
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cd-251023-1d9ae5d71be34e6a8d341a897fd02a8f | Rb1 Sn2 P2 | Rb1 Sn2 P2 | P-6m2 | 187 | -0.000041 | 2025-11-25 21:15:22 | 1,064 | 3.74156 | 3.740219 | 4.308164 | 0.001341 | 0.567945 | 0.566604 | 0.567945 | -20.260472 | 0.119055 | 0.11891 | 0.490998 | -21.047266 | 0.002241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0652787238279195, 0.0, 0.0125773567712637], [-2.0350729840569626, 3.5244344722344905, -0.0047102445224562], [0.0, 0.0, 10.63507514]], "pbc": [true, true, true], "a": 4.06529818, "b": 4.069789010000001, "c": 10.6350751... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0652787238279195,0.0,0.012577356771263731],[-2.0350729840569626,3.5244344722344905,-0.004710244522456186],[0.0,0.0,10.63507514]],"pbc":[true,true,true],"a":4.06529818,"b":4.069789010000001,"c":10.63507514,"alpha":90.066312330... | 0.242988 | 0.490998 | [
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cd-251023-b1edb39245524068b69022a8f9e1622d | Sb1 Te1 Br1 | Sb1 Te1 Br1 | P3m1 | 156 | -0.000471 | 2025-11-25 21:05:54 | 1,064 | 3.841236 | 3.85286 | 3.174774 | 0.011624 | 0.678085 | 0.666461 | 0.678085 | -10.058017 | 0.076759 | 0.077631 | 0.067769 | -10.009308 | 0.001563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.218818608896074, 0.0, 0.0269598739752574], [-2.1108946934456885, 3.6591372909007616, 0.0121016911006007], [0.0, 0.0, 7.46640466]], "pbc": [true, true, true], "a": 4.21890475, "b": 4.22437079, "c": 7.46640466, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.218818608896074,0.0,0.026959873975257374],[-2.1108946934456885,3.6591372909007616,0.012101691100600654],[0.0,0.0,7.46640466]],"pbc":[true,true,true],"a":4.21890475,"b":4.22437079,"c":7.46640466,"alpha":89.83586271000001,"beta... | 0.074053 | 0.077631 | [
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0.05098124... | 6 | 6 | 0.328978 | 0.565306 | 0.327693 | 0.563094 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-9a57b6bae35a4339a5e8bf85c61b6a0e | Ba1 Sn3 S4 | Ba1 Sn3 S4 | P1 | 1 | -0.000088 | 2025-11-25 21:07:12 | 1,064 | 3.339244 | 3.19743 | 3.461892 | 0.141814 | 0.264462 | 0.122648 | 0.264462 | -36.78204 | 0.136932 | 0.058797 | 0.327408 | -37.21381 | 0.015909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.172513454018656, 0.0, -0.1329037617356435], [-0.1291585624296824, 6.369599289943462, -0.141651731492241], [0.0, 0.0, 6.20560332]], "pbc": [true, true, true], "a": 6.173944099999999, "b": 6.37248321, "c": 6.20560332, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.172513454018656,0.0,-0.13290376173564347],[-0.12915856242968238,6.369599289943462,-0.14165173149224097],[0.0,0.0,6.20560332]],"pbc":[true,true,true],"a":6.173944099999999,"b":6.37248321,"c":6.20560332,"alpha":91.2737130299999... | 0.174379 | 0.327408 | [
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cd-251023-98a7a438752c48ebab2a704a159dc39b | La4 C3 N8 | La4 C3 N8 | P1 | 1 | 0.003233 | 2025-11-25 21:54:46 | 1,064 | 2.145426 | 2.447653 | 2.260398 | 0.302227 | 0.187255 | 0.114972 | 0.302227 | -126.953638 | 0.012398 | 0.014299 | 0.014113 | -127.319633 | 0.011671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9385223304572876, 0.0, 0.0583391824632776], [0.2730315643909054, 5.613075070544047, -0.8342538888930654], [0.0, 0.0, 10.91290519]], "pbc": [true, true, true], "a": 3.93895438, "b": 5.68129717, "c": 10.91290519, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9385223304572876,0.0,0.05833918246327763],[0.2730315643909054,5.613075070544047,-0.8342538888930654],[0.0,0.0,10.91290519]],"pbc":[true,true,true],"a":3.93895438,"b":5.68129717,"c":10.91290519,"alpha":98.44396858,"beta":89.15... | 0.013603 | 0.014299 | [
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0.0711373... | 6 | 6 | 0.346004 | 0.130087 | 0.344406 | 0.12909 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-f7e0d228991e40818f794e20ba917a30 | K2 Rb1 Hg1 Au1 | K2 Rb1 Hg1 Au1 | Pm | 6 | 0.0005 | 2025-11-26 03:25:25 | 1,064 | 1.552044 | 2.536165 | 3.09877 | 0.984121 | 0.562604 | 1.546726 | 1.546726 | -7.633519 | 2.410112 | 1.349123 | 1.596989 | -7.925111 | 0.008418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.936770046372192, 0.0, 0.0904688014039376], [0.0110209506440925, 4.781162745121867, -1.2708727010570076], [0.0, 0.0, 9.61662116]], "pbc": [true, true, true], "a": 4.93759892, "b": 4.94719679, "c": 9.61662116, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.936770046372192,0.0,0.09046880140393765],[0.011020950644092453,4.781162745121867,-1.2708727010570076],[0.0,0.0,9.61662116]],"pbc":[true,true,true],"a":4.93759892,"b":4.94719679,"c":9.61662116,"alpha":104.88545346000001,"beta"... | 1.785408 | 2.410112 | [
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-0.05156... | 6 | 6 | 0.617361 | 1.966008 | 0.613799 | 1.961988 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-747c826932d44275b4e9a35339510f8c | B1 N5 O2 F4 | B1 N5 O2 F4 | P1 | 1 | -0.000621 | 2025-11-26 07:39:37 | 1,064 | 1.454064 | 1.264832 | 1.28242 | 0.189231 | 0.017588 | 0.171644 | 0.189231 | -78.980643 | 0.001169 | 0.00083 | 0.000897 | -79.497307 | 0.024951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[12.337318643901096, 0.0, -1.3079525042997744], [-1.3022281627400727, 4.967104691629811, -0.1979899012996085], [0.0, 0.0, 4.72372066]], "pbc": [true, true, true], "a": 12.406456829999998, "b": 5.138786549999999, "c": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[12.337318643901096,0.0,-1.3079525042997744],[-1.3022281627400727,4.967104691629811,-0.19798990129960847],[0.0,0.0,4.72372066]],"pbc":[true,true,true],"a":12.406456829999998,"b":5.138786549999999,"c":4.72372066,"alpha":92.208068... | 0.000965 | 0.001169 | [
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-0.09400... | 6 | 6 | 0.300088 | 0.06753 | 0.301188 | 0.067141 | crystal-diffusers | test_08-25_11-04/epoch=04-step=0080.ckpt |
cd-251023-227ff4a7bdd54c2fb580c8a7fb8505bc | Na3 Ta1 S4 | Na3 Ta1 S4 | P-43m | 215 | 0.004288 | 2025-11-26 05:40:04 | 1,064 | 1.805639 | 1.805639 | 1.80575 | 0 | 0.000111 | 0.000111 | 0.000111 | -41.351148 | 0.005787 | 0.005787 | 0.005787 | -41.182426 | 0.001487 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.957130699475166, 0.0, 0.0504972121117655], [-0.0227801552585581, 6.95633718045499, 0.0195922394380996], [0.0, 0.0, 6.9611291]], "pbc": [true, true, true], "a": 6.95731396, "b": 6.95640207, "c": 6.9611291, "alpha": 89.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.957130699475166,0.0,0.050497212111765485],[-0.022780155258558102,6.95633718045499,0.019592239438099637],[0.0,0.0,6.9611291]],"pbc":[true,true,true],"a":6.95731396,"b":6.95640207,"c":6.9611291,"alpha":89.83863007,"beta":89.584... | 0.005787 | 0.005787 | [
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cd-251023-626de65371d247f6a0000034e5c05cda | K6 Ge4 | K6 Ge4 | Pmmn | 59 | 0.002729 | 2025-11-26 06:42:39 | 1,064 | 3.516956 | 2.926213 | 2.385052 | 0.590743 | 0.541161 | 1.131903 | 1.131903 | -25.243886 | 1.232103 | 0.881942 | 1.329614 | -26.097401 | 0.019992 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.180825510003752, 0.0, 0.0011922454998425], [-0.0346892771804945, 9.926544336761834, -0.071941774810585], [0.0, 0.0, 10.26094327]], "pbc": [true, true, true], "a": 4.18082568, "b": 9.926865640000003, "c": 10.26094327, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.180825510003752,0.0,0.0011922454998424584],[-0.03468927718049447,9.926544336761834,-0.071941774810585],[0.0,0.0,10.26094327]],"pbc":[true,true,true],"a":4.18082568,"b":9.926865640000003,"c":10.26094327,"alpha":90.415236419999... | 1.147886 | 1.329614 | [
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-0.020980... | 6 | 6 | 1.072482 | 1.397597 | 1.041973 | 1.404523 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-90767608cb5d4310abf431e9188a9f09 | Cs4 Tl2 | Cs4 Tl2 | P2_1/m | 11 | 0.000211 | 2025-11-26 07:15:06 | 1,064 | 2.121046 | 2.21432 | 1.909862 | 0.093274 | 0.304458 | 0.211184 | 0.304458 | -8.181468 | 3.766515 | 2.285916 | 2.037713 | -8.477367 | 0.027871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.346986933173365, 0.0, -0.0077225947319372], [-0.0124627255693726, 7.598090700658761, -1.4234965745650088], [0.0, 0.0, 10.49300102]], "pbc": [true, true, true], "a": 5.34699251, "b": 7.73029625, "c": 10.49300102, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.346986933173365,0.0,-0.007722594731937161],[-0.01246272556937264,7.598090700658761,-1.4234965745650088],[0.0,0.0,10.49300102]],"pbc":[true,true,true],"a":5.34699251,"b":7.73029625,"c":10.49300102,"alpha":100.61129696,"beta":9... | 2.696715 | 3.766515 | [
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-0... | 6 | 6 | 0.178749 | 1.964879 | 0.176864 | 1.952973 | crystal-diffusers | test_08-25_11-04/epoch=199-step=3200.ckpt |
cd-251023-f37d6e8a6c724c6ab9377a8b7dfa13af | K8 I7 | K8 I7 | P2/m | 10 | 0.001136 | 2025-11-26 07:10:48 | 1,064 | 1.712789 | 1.849311 | 2.41724 | 0.136522 | 0.567928 | 0.704451 | 0.704451 | -39.391488 | 0.006773 | 1.047498 | 0.691988 | -40.344296 | 0.034334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913545625451161, 0.0, -0.0104133395275262], [-0.0089884737417252, 8.542124028189779, -0.0761269521164719], [0.0, 0.0, 17.86095787]], "pbc": [true, true, true], "a": 4.91355666, "b": 8.54246797, "c": 17.86095787, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.913545625451161,0.0,-0.010413339527526218],[-0.008988473741725232,8.542124028189779,-0.07612695211647187],[0.0,0.0,17.86095787]],"pbc":[true,true,true],"a":4.91355666,"b":8.54246797,"c":17.86095787,"alpha":90.51060312,"beta":... | 0.582086 | 1.047498 | [
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0.004037659... | 6 | 6 | 0.299446 | 0.10363 | 0.292166 | 0.104903 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_570804_K4Mo4N8 | K4 Mo4 N8 | K4 Mo4 N8 | Pnma | 62 | -0.000347 | 2025-11-26 01:45:39 | 1,064 | 2.118296 | 2.471775 | 1.384452 | 0.353479 | 1.087323 | 0.733844 | 1.087323 | -120.869061 | 2.51131 | 1.50485 | 2.874458 | -121.145912 | 0.007045 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.116181258330527, -0.0022761746588556, 0.0024600894427287], [0.0023125359082439, 6.1399712095363315, -0.0029397957435841], [-0.0031253983683263, 0.0039844756495404, 7.978128275343054]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.116181258330527, -0.0022761746588555614, 0.002460089442728713], [0.002312535908243911, 6.1399712095363315, -0.002939795743584082], [-0.003125398368326306, 0.003984475649540442, 7.978128275343054]], "pbc": [true, true,... | 2.296873 | 2.874458 | [
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0.07801168... | 6 | 6 | 0.319118 | 0.852029 | 0.324815 | 0.835119 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-1bd82a01133a4fe3a620b0fca5206c97 | Cs2 S6 | Cs2 S6 | P2/m | 10 | -0.001127 | 2025-11-26 06:45:22 | 1,064 | 1.833846 | 2.457569 | 3.973688 | 0.623723 | 1.516119 | 2.139842 | 2.139842 | -30.732606 | 0.060747 | 0.035279 | 1.242133 | -30.607656 | 0.015964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.821897430975617, 0.0, 0.2834856760023851], [-0.0090856817814741, 7.468222116067427, 0.0287496926177742], [0.0, 0.0, 8.61089419]], "pbc": [true, true, true], "a": 4.83022349, "b": 7.46828298, "c": 8.61089419, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.821897430975617,0.0,0.2834856760023851],[-0.009085681781474063,7.468222116067427,0.02874969261777415],[0.0,0.0,8.61089419]],"pbc":[true,true,true],"a":4.83022349,"b":7.46828298,"c":8.61089419,"alpha":89.77943523,"beta":86.635... | 0.446053 | 1.242133 | [
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-0.... | 6 | 6 | 0.909117 | -0.056142 | 0.899287 | -0.059775 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-1d324fbcff1b426c9cb9409248d4c588 | Sr6 Te1 P3 | Sr6 Te1 P3 | Pmm2 | 25 | 0.003636 | 2025-11-26 07:28:31 | 1,064 | 2.972626 | 2.690651 | 2.735631 | 0.281975 | 0.04498 | 0.236995 | 0.281975 | -39.960616 | 0.26078 | 0.355249 | 0.567255 | -40.537437 | 0.012723 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.487744059999495, 0.0, -2.1281149702e-06], [0.0133262293782111, 7.482154629999478, 0.0060950522700475], [0.0, 0.0, 9.80272949]], "pbc": [true, true, true], "a": 4.48774406, "b": 7.48216898, "c": 9.80272949, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.487744059999495,0.0,-2.128114970213191e-6],[0.013326229378211072,7.482154629999478,0.006095052270047496],[0.0,0.0,9.80272949]],"pbc":[true,true,true],"a":4.48774406,"b":7.48216898,"c":9.80272949,"alpha":89.95332626,"beta":90.... | 0.394428 | 0.567255 | [
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0.075635470... | [
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0.07551315... | 6 | 6 | 0.277784 | 0.181151 | 0.277938 | 0.188424 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_1363440_Hf4Mg4N8 | Hf4 Mg4 N8 | Hf4 Mg4 N8 | Pm | 6 | null | 2025-11-26 06:12:45 | 1,064 | 2.471187 | 2.502052 | 2.516204 | 0.030865 | 0.014152 | 0.045017 | 0.045017 | -133.263192 | 0.008033 | 0.007914 | 0.009022 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.510103777299938, 0.0008730435563757, 0.0010310897717562], [-0.0012828260503574, 5.92815976707398, 0.1033820627235009], [-0.0032513146821015, -0.0486156088379851, 10.919852660678877]], "pbc": [true, true, true], "a": 3... | null | 0.008323 | 0.009022 | null | [
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-0.001... | null | 6 | null | null | 0.204684 | 0.031596 | mattergen | mattergen_base |
cd-251023-5eda9842ea4d4ea78f59144ec43e04a4 | K2 Ta2 S6 | K2 Ta2 S6 | P2_1 | 4 | 0.000649 | 2025-11-26 07:16:11 | 1,064 | 3.279788 | 2.979188 | 2.831003 | 0.3006 | 0.148185 | 0.448785 | 0.448785 | -61.634735 | 0.07752 | 0.198896 | 0.075362 | -61.821495 | 0.053527 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.112248115984885, 0.0, -0.0080446687843151], [0.0316431010826513, 6.061709856745982, -3.385513726861626], [0.0, 0.0, 7.13486619]], "pbc": [true, true, true], "a": 6.11225341, "b": 6.94312832, "c": 7.13486619, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.112248115984885,0.0,-0.008044668784315125],[0.031643101082651316,6.061709856745982,-3.385513726861626],[0.0,0.0,7.13486619]],"pbc":[true,true,true],"a":6.11225341,"b":6.94312832,"c":7.13486619,"alpha":119.1833775,"beta":90.07... | 0.11726 | 0.198896 | [
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0.0240495... | 6 | 6 | 0.271079 | 0.197507 | 0.23077 | 0.177893 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1305167_Er1In1N2 | Er1 In1 N2 | Er1 In1 N2 | P3m1 | 156 | 0.033482 | 2025-11-26 05:54:44 | 1,064 | 2.384429 | 2.25157 | 2.937733 | 0.13286 | 0.686163 | 0.553303 | 0.686163 | -29.400404 | 1.166149 | 1.498288 | 0.495756 | -26.960194 | 0.01588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5225437623783535, -0.0002767441394656, -0.0011111243385485], [-1.7608607630765167, 3.051218549851054, 0.0025299947839637], [0.0014810777445321, -0.0025775092838621, 5.732895631193399]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5225437623783535, -0.00027674413946564123, -0.0011111243385485163], [-1.7608607630765167, 3.051218549851054, 0.0025299947839636907], [0.0014810777445320989, -0.0025775092838620697, 5.732895631193399]], "pbc": [true, t... | 1.053398 | 1.498288 | [
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0.... | 6 | 6 | -0.112962 | 0.117902 | -0.122446 | 0.089265 | mattergen | mattergen_base |
cd-251023-39c5ec52d0ca4350af1c252592005c95 | Cs2 Bi1 Au1 | Cs2 Bi1 Au1 | P1 | 1 | 0.018872 | 2025-11-26 06:22:25 | 1,064 | 2.426865 | 3.009425 | 2.340784 | 0.58256 | 0.668642 | 0.086082 | 0.668642 | -10.028952 | 0.865087 | 2.258504 | 0.215099 | -10.324078 | 0.024111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.085597921800898, 0.0, 0.5456156407559829], [-3.8563305117761493, 4.678521337285674, -0.2176759627456884], [0.0, 0.0, 14.70905761]], "pbc": [true, true, true], "a": 6.11000806, "b": 6.06689622, "c": 14.70905761, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.085597921800898,0.0,0.5456156407559829],[-3.8563305117761493,4.678521337285674,-0.21767596274568843],[0.0,0.0,14.70905761]],"pbc":[true,true,true],"a":6.11000806,"b":6.06689622,"c":14.70905761,"alpha":92.05617353,"beta":84.87... | 1.112897 | 2.258504 | [
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cd-251023-85d6bb36de294dcaa8fdee5de2e09dde | Hg7 Te2 I9 | Hg7 Te2 I9 | P1 | 1 | 0.000147 | 2025-11-26 06:10:54 | 1,064 | 2.603159 | 2.665763 | 2.468001 | 0.062604 | 0.197761 | 0.135158 | 0.197761 | -25.480882 | 0.259684 | 0.141742 | 0.18284 | -26.989725 | 0.042989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.166495817758275, 0.0, -0.0183883106757854], [-1.6577091863373639, 7.8759982563195905, -1.039297227669044], [0.0, 0.0, 12.35320344]], "pbc": [true, true, true], "a": 8.166516519999998, "b": 8.11538582, "c": 12.35320344... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.166495817758275,0.0,-0.018388310675785367],[-1.6577091863373639,7.8759982563195905,-1.039297227669044],[0.0,0.0,12.35320344]],"pbc":[true,true,true],"a":8.166516519999998,"b":8.11538582,"c":12.35320344,"alpha":97.35779278,"be... | 0.194756 | 0.259684 | [
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0.07065383... | 1 | 1 | 0.121163 | 0.15434 | 0.121576 | 0.130716 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1354738_Tl1I1N2 | Tl1 I1 N2 | Tl2 I2 N4 | Cm | 8 | 0.01342 | 2025-11-26 06:50:10 | 1,064 | 1.978082 | 2.033301 | 1.59722 | 0.055219 | 0.436081 | 0.380862 | 0.436081 | -21.511417 | 0.010389 | 0.010623 | 0.003224 | -21.663382 | 0.013279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.661329858120457, -0.0038580737721588, 1.1172198053680784], [-0.1602617916645993, 4.750921983470876, 0.6882417585411221], [0.4059933540012475, 0.1734292894858462, 8.598626722372762]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.663373149111522, -0.003870364325490817, 1.1177020402898468], [-0.16014522431574216, 4.752758784067993, 0.6877134550924975], [0.4082816379988208, 0.17336547059807972, 8.593531302826083]], "pbc": [true, true, true], "a"... | 0.008079 | 0.010623 | [
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0.02... | 6 | 6 | 0.179113 | -0.029798 | 0.17786 | -0.028492 | mattergen | mattergen_base |
cd-251023-d42bf510bd6c4228822c9f6349e6fced | Rb6 Mo2 S7 N1 | Rb6 Mo2 S7 N1 | P1 | 1 | null | 2025-11-26 03:06:28 | 1,064 | 2.14949 | 2.118369 | 2.106306 | 0.031121 | 0.012063 | 0.043184 | 0.043184 | -79.515022 | 0.057502 | 0.059881 | 0.046076 | -79.952133 | 0.02733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.371495517306936, 0.0, -0.5279935434013941], [-1.9800455204852423, 7.703266064782595, 0.0257602409258197], [0.0, 0.0, 9.76014269]], "pbc": [true, true, true], "a": 7.39038046, "b": 7.95371309, "c": 9.76014269, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.371495517306936,0.0,-0.5279935434013941],[-1.9800455204852423,7.703266064782595,0.025760240925819657],[0.0,0.0,9.76014269]],"pbc":[true,true,true],"a":7.39038046,"b":7.95371309,"c":9.76014269,"alpha":89.81443187,"beta":94.096... | 0.054486 | 0.059881 | [
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cd-251023-baad26b87dc1406cb7018579cb6ae209 | Cs6 | Cs6 | P2_1/m | 11 | 0 | 2025-11-26 07:49:14 | 1,064 | 0.890605 | 1.805024 | 1.131217 | 0.91442 | 0.673807 | 0.240612 | 0.91442 | -5.074295 | 1.353912 | 1.021427 | 1.308989 | -5.049964 | 0.016557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5476311483048395, 0.0, -0.0233052417695859], [-0.0026509636828163, 8.741847615862168, 0.0010427061876058], [0.0, 0.0, 15.14969537]], "pbc": [true, true, true], "a": 5.5476801, "b": 8.741848080000002, "c": 15.14969537,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.5476311483048395,0.0,-0.023305241769585917],[-0.0026509636828163144,8.741847615862168,0.0010427061876057734],[0.0,0.0,15.14969537]],"pbc":[true,true,true],"a":5.5476801,"b":8.741848080000002,"c":15.14969537,"alpha":89.9931659... | 1.228109 | 1.353912 | [
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cd-251023-5314c88adb314a67b8e8ce51c3bb66a1 | Mo4 S8 | Mo8 S16 | Cm | 8 | 0 | 2025-11-26 06:35:12 | 1,064 | 3.796942 | 3.797074 | 2.545185 | 0.000132 | 1.251889 | 1.251757 | 1.251889 | -87.201944 | 0.072598 | 0.072609 | 0.008251 | -86.894318 | 0.001309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.188407054015919, 0.0, 0.0120011304491047], [-1.5942007271189278, 2.7612533180583596, -0.010321634526142], [0.0, 0.0, 31.92643543]], "pbc": [true, true, true], "a": 3.18842964, "b": 3.1884325900000006, "c": 31.92643543... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.188407054015919,0.0,0.012001130449104678],[-1.5942007271189278,2.7612533180583596,-0.01032163452614201],[0.0,0.0,31.92643543]],"pbc":[true,true,true],"a":3.18842964,"b":3.1884325900000006,"c":31.92643543,"alpha":90.18547895,"... | 0.051152 | 0.072609 | [
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0.19456... | 6 | 6 | 0.725414 | 0.025665 | 0.72406 | 0.026237 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-ea1a3e4e64d64393b190d96d871085cd | Cs4 | Cs4 | Pm | 6 | 0 | 2025-11-26 04:27:15 | 1,064 | 1.558199 | 1.547908 | 1.625509 | 0.010291 | 0.077601 | 0.06731 | 0.077601 | -3.412356 | 1.000642 | 1.010751 | 0.82691 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.535614562900577, 0.0, 0.0420088945003998], [-2.6961390488717414, 4.8090101927973095, -0.0856005368217802], [0.0, 0.0, 18.15362718]], "pbc": [true, true, true], "a": 5.53577396, "b": 5.5138981000000005, "c": 18.1536271... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.535614562900577,0.0,0.0420088945003998],[-2.6961390488717414,4.8090101927973095,-0.08560053682178022],[0.0,0.0,18.15362718]],"pbc":[true,true,true],"a":5.53577396,"b":5.5138981000000005,"c":18.15362718,"alpha":90.889524329999... | 0.946101 | 1.010751 | [
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mtgn_3171803_V1Cr1N2 | V1 Cr1 N2 | V3 Cr3 N6 | R3m | 160 | null | 2025-11-26 07:22:33 | 1,064 | 3.534008 | 3.455781 | 4.598915 | 0.078227 | 1.143134 | 1.064907 | 1.143134 | -37.95733 | 4.278471 | 4.433354 | 3.284557 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6971257434864984, -0.0048560498095536, 0.7492224704589389], [1.2482234935172307, 2.390309680638138, 0.7495176579759794], [-0.0135939075823553, -0.0089938818875562, 5.276997155478368]], "pbc": [true, true, true], "a": ... | null | 3.998794 | 4.433354 | null | [
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0.0586924590... | null | 6 | null | null | 0.845613 | 0.636097 | mattergen | mattergen_base |
cd-251023-3e3586425d9d4464a88be9fd892822f3 | K6 Sn1 Hg1 S5 | K6 Sn1 Hg1 S5 | Pm | 6 | 0.004041 | 2025-11-26 05:27:35 | 1,064 | 2.163005 | 2.184674 | 2.054989 | 0.02167 | 0.129686 | 0.108016 | 0.129686 | -42.848521 | 0.0138 | 0.017394 | 0.013358 | -43.493935 | 0.025217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.565365101223219, 0.0, 0.0034161804562513], [-2.524214874298935, 7.0635326560250755, -0.0087730593856774], [0.0, 0.0, 9.98137122]], "pbc": [true, true, true], "a": 6.56536599, "b": 7.501015350000001, "c": 9.98137122, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.565365101223219,0.0,0.0034161804562513076],[-2.524214874298935,7.0635326560250755,-0.0087730593856774],[0.0,0.0,9.98137122]],"pbc":[true,true,true],"a":6.56536599,"b":7.501015350000001,"c":9.98137122,"alpha":90.06701218,"beta... | 0.014851 | 0.017394 | [
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0.0... | 6 | 6 | 0.182629 | 0.098992 | 0.184737 | 0.099909 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-a3d5cd55ed2744228f110a95cff6898e | Cs6 Sb1 As1 | Cs6 Sb1 As1 | Pm | 6 | -0.001032 | 2025-11-26 03:21:05 | 1,064 | 2.807089 | 2.407543 | 2.444686 | 0.399546 | 0.037143 | 0.362402 | 0.399546 | -16.34358 | 0.72536 | 0.854086 | 0.843973 | -16.382586 | 0.038747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4613332261708445, 0.0, 0.0037882079361241], [-0.0314355745113481, 8.79969548104537, -4.965656490521387], [0.0, 0.0, 10.24359204]], "pbc": [true, true, true], "a": 5.46133454, "b": 10.10412654, "c": 10.24359204, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.4613332261708445,0.0,0.0037882079361240733],[-0.03143557451134812,8.79969548104537,-4.965656490521387],[0.0,0.0,10.24359204]],"pbc":[true,true,true],"a":5.46133454,"b":10.10412654,"c":10.24359204,"alpha":119.43582308,"beta":8... | 0.807807 | 0.854086 | [
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mtgn_2865233_Sr4C4N8 | Sr4 C4 N8 | Sr4 C4 N8 | Pbcn | 60 | 0.001571 | 2025-11-26 06:45:21 | 1,064 | 2.159588 | 1.827048 | 1.752371 | 0.33254 | 0.074677 | 0.407217 | 0.407217 | -123.505562 | 0.004538 | 0.002463 | 0.001997 | -123.694595 | 0.004416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.368938256029302, -0.004321635131857, 0.0020127330818531], [0.0042048728905776, 7.2676565043806045, -0.0191196619427543], [0.0169037191184194, 0.015401223443365, 6.839766379452776]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.368938256029302, -0.004321635131857049, 0.002012733081853119], [0.004204872890577641, 7.2676565043806045, -0.01911966194275427], [0.016903719118419373, 0.015401223443364979, 6.839766379452776]], "pbc": [true, true, tr... | 0.002999 | 0.004538 | [
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0.11121490... | 6 | 6 | 0.430372 | 0.081911 | 0.429721 | 0.081774 | mattergen | mattergen_base |
cd-251023-1eade444e32f4e8193acb5c71653a5b1 | Cs2 | Cs2 | P2_1/m | 11 | 0 | 2025-11-26 05:49:01 | 1,064 | 1.385557 | 0.757352 | 1.439758 | 0.628205 | 0.682405 | 0.054201 | 0.682405 | -1.649021 | 0.73761 | 0.948832 | 0.725122 | -1.683321 | 0.031153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.388145099711816, 0.0, -0.0120213700120108], [0.0608535755671024, 5.04664066438994, -1.764697194906204], [0.0, 0.0, 9.54747371]], "pbc": [true, true, true], "a": 5.38815851, "b": 5.34662897, "c": 9.54747371, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.388145099711816,0.0,-0.012021370012010762],[0.06085357556710239,5.04664066438994,-1.764697194906204],[0.0,0.0,9.54747371]],"pbc":[true,true,true],"a":5.38815851,"b":5.34662897,"c":9.54747371,"alpha":109.27229056,"beta":90.127... | 0.803855 | 0.948832 | [
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mtgn_3245779_Na1Ni1N2 | Na1 Ni1 N2 | Na2 Ni2 N4 | Amm2 | 38 | null | 2025-11-26 07:34:32 | 1,064 | 3.382721 | 3.363648 | 2.191734 | 0.019073 | 1.171913 | 1.190986 | 1.190986 | -23.335837 | 0.088878 | 0.09014 | 0.044713 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.681066934368073, -0.1873984277987918, 0.0417207745104281], [-1.0860110395254838, 3.5223805577063176, 0.030874726494425], [-0.0470667017230189, -0.0493321687207739, 3.76246758710554]], "pbc": [true, true, true], "a": 3... | null | 0.074577 | 0.09014 | null | [
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0.092... | null | 6 | null | null | 1.030385 | 0.305927 | mattergen | mattergen_base |
cd-251023-98b2bee9169748fb911a5447ca9f8fc5 | Te8 Mo4 | Te4 Mo2 | P-6m2 | 187 | -0.000022 | 2025-11-26 06:39:54 | 1,064 | 4.885689 | 5.036563 | 3.337168 | 0.150874 | 1.699395 | 1.548521 | 1.699395 | -72.144625 | 0.897918 | 1.023019 | 0.034505 | -71.815842 | 0.001399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5579161493608673, 0.0, -0.0213556163010355], [0.0003028490983267, 6.1608475681225965, -0.0501456339877714], [0.0, 0.0, 15.78387676]], "pbc": [true, true, true], "a": 3.55798024, "b": 6.16105165, "c": 15.78387676, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5579161493608673,0.0,-0.021355616301035482],[0.00030284909832667796,6.1608475681225965,-0.05014563398777141],[0.0,0.0,15.78387676]],"pbc":[true,true,true],"a":3.55798024,"b":6.16105165,"c":15.78387676,"alpha":90.46634326,"bet... | 0.651814 | 1.023019 | [
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0.193604... | 6 | 6 | 1.864826 | 0.340115 | 1.864601 | 0.336219 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_868419_Ca1Os1N2 | Ca1 Os1 N2 | Ca1 Os1 N2 | P4/mmm | 123 | 0.005295 | 2025-11-26 03:22:44 | 1,064 | 3.49117 | 1.203405 | 1.203124 | 2.287765 | 0.000282 | 2.288046 | 2.288046 | -31.404922 | 0.843012 | 2.990098 | 2.991172 | -31.563431 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.407844846300669, -0.001343092159735, -0.0009666691138159], [0.001406566107086, 3.87549883134835, 0.0029222880854254], [0.001197547459053, -0.0032181672750729, 3.8755093200766293]], "pbc": [true, true, true], "a": 3.40... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.407844846300669, -0.0013430921597349993, -0.0009666691138158648], [0.0014065661070859757, 3.87549883134835, 0.0029222880854254457], [0.0011975474590530373, -0.003218167275072885, 3.8755093200766293]], "pbc": [true, tr... | 2.274761 | 2.991172 | [
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0.0516... | 6 | 6 | 2.290985 | 1.276209 | 2.290985 | 1.276209 | mattergen | mattergen_base |
cd-251023-0b47728df50e4a8ea0550c68ff4a836c | Cs4 B4 O4 F8 | Cs4 B4 O4 F8 | Ama2 | 40 | null | 2025-11-26 07:13:51 | 1,064 | 1.554799 | 1.560449 | 1.563042 | 0.00565 | 0.002593 | 0.008243 | 0.008243 | -119.123373 | 0.000643 | 0.000673 | 0.000672 | -119.699333 | 0.005595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.902698023373335, 0.0, 0.0075326090907549], [0.0244668825678329, 6.130696547377409, 0.3890730872153311], [0.0, 0.0, 11.06985208]], "pbc": [true, true, true], "a": 4.90270381, "b": 6.14307876, "c": 11.06985208, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.902698023373335,0.0,0.0075326090907548915],[0.024466882567832866,6.130696547377409,0.38907308721533107],[0.0,0.0,11.06985208]],"pbc":[true,true,true],"a":4.90270381,"b":6.14307876,"c":11.06985208,"alpha":86.36873019,"beta":89... | 0.000663 | 0.000673 | [
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-0... | 4 | 4 | -0.000388 | -0.000155 | -0.000155 | -0.000145 | crystal-diffusers | test_08-25_11-04/epoch=204-step=3280.ckpt |
mtgn_1362974_Ce4Ti4N8 | Ce4 Ti4 N8 | Ce4 Ti4 N8 | Pnma | 62 | 0.002162 | 2025-11-26 05:25:10 | 1,064 | 3.33971 | 3.247687 | 3.192096 | 0.092023 | 0.05559 | 0.147613 | 0.147613 | -146.721819 | 2.548874 | 2.809123 | 2.870292 | -147.15567 | 0.006154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.334957415116799, 0.0009880204962743, -0.0022750232950708], [-0.0018697493254504, 5.6446917266403895, -0.0003819631157372], [0.00772882556015, -5.4006766346e-06, 10.916952493253195]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.334957415116799, 0.0009880204962743181, -0.0022750232950708303], [-0.0018697493254504437, 5.6446917266403895, -0.00038196311573716717], [0.007728825560150002, -5.400676634617623e-06, 10.916952493253195]], "pbc": [true... | 2.742763 | 2.870292 | [
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0.0639275234... | 6 | 6 | 0.420142 | 2.16026 | 0.420632 | 2.158685 | mattergen | mattergen_base |
cd-251023-a16237c1f8bf4c5780cdee26f78fc0e2 | K6 Ta2 S8 | K6 Ta2 S8 | P2_1/m | 11 | 0.000196 | 2025-11-26 01:34:46 | 1,064 | 2.090184 | 2.107338 | 2.098468 | 0.017154 | 0.008869 | 0.008285 | 0.017154 | -83.299192 | 0.008229 | 0.008494 | 0.008363 | -83.657486 | 0.010874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.596593232765154, 0.0, 0.0220899110293839], [-1.6761034641815875, 7.16249743680354, -0.064322131216676], [0.0, 0.0, 9.66087765]], "pbc": [true, true, true], "a": 7.59662535, "b": 7.356278249999999, "c": 9.66087765, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.596593232765154,0.0,0.022089911029383895],[-1.6761034641815875,7.16249743680354,-0.06432213121667603],[0.0,0.0,9.66087765]],"pbc":[true,true,true],"a":7.59662535,"b":7.356278249999999,"c":9.66087765,"alpha":90.50099160000002,... | 0.008362 | 0.008494 | [
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-0.00... | 6 | 6 | 0.032074 | 0.077938 | 0.031947 | 0.078005 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-f8746e0f0a61402ba054c597879ebc1a | Cs3 | Cs6 | C2 | 5 | 0 | 2025-11-26 04:03:42 | 1,064 | 1.469928 | 1.47694 | 1.138164 | 0.007012 | 0.338776 | 0.331764 | 0.338776 | -2.556504 | 0.642719 | 0.645253 | 0.712683 | -2.524982 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.527193228066683, 0.0, -0.1563501974386658], [-2.655833367316652, 4.833277326837591, 0.1123224958656226], [0.0, 0.0, 13.73550875]], "pbc": [true, true, true], "a": 5.52940416, "b": 5.516034529999999, "c": 13.73550875, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.527193228066683,0.0,-0.15635019743866585],[-2.655833367316652,4.833277326837591,0.11232249586562255],[0.0,0.0,13.73550875]],"pbc":[true,true,true],"a":5.52940416,"b":5.516034529999999,"c":13.73550875,"alpha":88.83321075000002... | 0.666885 | 0.712683 | [
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-0.29... | 6 | 6 | 0.167417 | 0.918751 | 0.167417 | 0.918751 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-c3f5881fe7244712b4b25cc6c6bbfc74 | K4 Ge3 Sb3 | K4 Ge3 Sb3 | Pm | 6 | 0.000113 | 2025-11-26 03:12:20 | 1,064 | 3.647272 | 2.767935 | 2.485887 | 0.879337 | 0.282048 | 1.161385 | 1.161385 | -32.036989 | 0.998746 | 0.906127 | 0.917841 | -33.44619 | 0.057953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.258164661242787, 0.0, 0.003338533981699], [0.0052484870958664, 10.20729690316519, -1.9910266852240346], [0.0, 0.0, 8.64105682]], "pbc": [true, true, true], "a": 4.25816597, "b": 10.399669459999998, "c": 8.64105682, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.258164661242787,0.0,0.0033385339816990175],[0.005248487095866411,10.20729690316519,-1.9910266852240346],[0.0,0.0,8.64105682]],"pbc":[true,true,true],"a":4.25816597,"b":10.399669459999998,"c":8.64105682,"alpha":101.03747259000... | 0.940905 | 0.998746 | [
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0.002... | 1 | 1 | 1.539145 | 0.659848 | 1.63381 | 0.660832 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_767689_La2Mn2N4 | La2 Mn2 N4 | La4 Mn4 N8 | Cmcm | 63 | 0.001341 | 2025-11-26 01:43:50 | 1,064 | 4.186651 | 3.709318 | 4.95734 | 0.477333 | 1.248022 | 0.770689 | 1.248022 | -68.487218 | 3.165824 | 3.255801 | 3.22081 | -68.445007 | 0.016364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1686862506500555, 0.0001161820017897, -0.9080985684971089], [0.0004398930275995, 5.556332907886458, 0.0022484409466106], [0.006356791736579, -0.0017645893511064, 6.005129495990294]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1686862506500555, 0.00011618200178968368, -0.9080985684971089], [0.00043989302759951996, 5.556332907886458, 0.0022484409466105807], [0.006356791736578969, -0.0017645893511063703, 6.005129495990294]], "pbc": [true, tru... | 3.214145 | 3.255801 | [
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0.09233615586... | 6 | 6 | 0.688615 | 1.04571 | 0.69447 | 1.070376 | mattergen | mattergen_base |
mtgn_767223_Ba4V4N8 | Ba4 V4 N8 | Ba4 V4 N8 | Pnma | 62 | 0.004407 | 2025-11-26 03:18:52 | 1,064 | 1.584946 | 2.554876 | 1.242602 | 0.969931 | 1.312274 | 0.342344 | 1.312274 | -125.15169 | 1.827444 | 1.840324 | 1.608278 | -126.605125 | 0.008643 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.961444759113414, -0.0016770641908151, -0.0002862083427146], [0.0012789124360243, 6.265734807119236, -0.0160452203042849], [0.0003158799690083, 0.0175226325430543, 7.361092032970544]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.961444759113414, -0.0016770641908150747, -0.0002862083427146027], [0.0012789124360242728, 6.265734807119236, -0.016045220304284902], [0.0003158799690083104, 0.017522632543054344, 7.361092032970544]], "pbc": [true, tru... | 1.758682 | 1.840324 | [
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0.03492610... | 6 | 6 | 0.356086 | 2.113469 | 0.351262 | 2.095027 | mattergen | mattergen_base |
cd-251023-54a2482b00f74e328a39f5c698caed16 | Mo2 I6 | Mo4 I12 | C2/m | 12 | 0.015873 | 2025-11-26 05:34:28 | 1,064 | 0.945327 | 0.944262 | 2.061581 | 0.001066 | 1.117319 | 1.116254 | 1.117319 | -31.014835 | 0.480045 | 0.481487 | 0.022701 | -32.032387 | 0.029099 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.164704075021406, 0.0, -0.2066105955121802], [-3.590876051466368, 6.208227549176037, -0.1505548067538264], [0.0, 0.0, 11.8278637]], "pbc": [true, true, true], "a": 7.1676825, "b": 7.17350311, "c": 11.8278637, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.164704075021406,0.0,-0.20661059551218022],[-3.590876051466368,6.208227549176037,-0.15055480675382643],[0.0,0.0,11.8278637]],"pbc":[true,true,true],"a":7.1676825,"b":7.17350311,"c":11.8278637,"alpha":91.20259073999999,"beta":9... | 0.328078 | 0.481487 | [
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0.1478108442... | 6 | 6 | 0.171006 | 0.03443 | 0.179575 | 0.056281 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_2924429_Cs4Re4N8 | Cs4 Re4 N8 | Cs4 Re4 N8 | C2/m | 12 | 0.00238 | 2025-11-26 06:57:54 | 1,064 | 1.976188 | 2.396824 | 2.249661 | 0.420636 | 0.147163 | 0.273474 | 0.420636 | -122.573566 | 0.456966 | 0.100821 | 0.629584 | -123.050629 | 0.004995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.233241239365779, 0.0032315761736674, 0.0013969711426389], [-3.112931045535414, 6.714081692824743, -0.4026118653994922], [-0.0018984585415141, 0.0196754989361207, 9.278231229448815]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.233241239365779, 0.003231576173667371, 0.001396971142638902], [-3.112931045535414, 6.714081692824743, -0.4026118653994922], [-0.001898458541514086, 0.019675498936120674, 9.278231229448815]], "pbc": [true, true, true],... | 0.39579 | 0.629584 | [
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cd-251023-952962e1a03940379ee9b8aab964922e | Cs1 Rb5 O2 | Cs2 Rb10 O4 | Cm | 8 | -0.000095 | 2025-11-26 07:19:50 | 1,064 | 2.008451 | 2.080367 | 1.959116 | 0.071917 | 0.121252 | 0.049335 | 0.121252 | -21.360831 | 0.236799 | 0.594414 | 0.852604 | -21.447332 | 0.004391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.358889746631718, 0.0, 0.1284898916209683], [0.0389182986116741, 6.979018012989248, -4.033769549347883], [0.0, 0.0, 8.09036435]], "pbc": [true, true, true], "a": 7.360011410000001, "b": 8.060986530000001, "c": 8.090364... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.358889746631718,0.0,0.12848989162096833],[0.03891829861167411,6.979018012989248,-4.033769549347883],[0.0,0.0,8.09036435]],"pbc":[true,true,true],"a":7.360011410000001,"b":8.060986530000001,"c":8.09036435,"alpha":120.02689331,... | 0.561273 | 0.852604 | [
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-... | 6 | 6 | 0.424873 | 0.790763 | 0.425484 | 0.794176 | crystal-diffusers | test_08-25_11-04/epoch=204-step=3280.ckpt |
cd-251023-37e6c8e5a6d741948396dfeb8f95be3e | K4 Sn4 P4 | K4 Sn4 P4 | Pnma | 62 | -0.001038 | 2025-11-26 05:02:53 | 1,064 | 3.447068 | 3.212165 | 2.96879 | 0.234902 | 0.243375 | 0.478277 | 0.478277 | -44.730676 | 0.271985 | 0.711903 | 0.199037 | -46.563004 | 0.042062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9728097973280585, 0.0, -0.0011368946269231], [0.0023087646019547, 7.832103209738214, -0.0076539980074216], [0.0, 0.0, 11.94666646]], "pbc": [true, true, true], "a": 3.9728099599999998, "b": 7.832107289999999, "c": 11.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9728097973280585,0.0,-0.0011368946269230589],[0.0023087646019546736,7.832103209738214,-0.0076539980074216436],[0.0,0.0,11.94666646]],"pbc":[true,true,true],"a":3.9728099599999998,"b":7.832107289999999,"c":11.94666646,"alpha":... | 0.394308 | 0.711903 | [
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0.0719... | 6 | 6 | 0.593073 | 0.360515 | 0.591852 | 0.36736 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_867269_Lu1Ta1N2 | Lu1 Ta1 N2 | Lu3 Ta3 N6 | R-3m | 166 | 0.014674 | 2025-11-26 03:27:29 | 1,064 | 2.458272 | 1.977993 | 7.015949 | 0.480279 | 5.037957 | 4.557678 | 5.037957 | -38.628246 | 4.121432 | 3.816773 | 2.425231 | -38.848721 | 0.006226 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0718024754255024, 0.0002271207177845, 0.9079694315608079], [1.4015542573269288, 2.7335376300638106, 0.9078416282435456], [0.0094096565461484, 0.0060925961823518, 5.617957100872042]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0718024754255024, 0.0002271207177845366, 0.9079694315608079], [1.4015542573269288, 2.7335376300638106, 0.9078416282435456], [0.009409656546148382, 0.0060925961823517635, 5.617957100872042]], "pbc": [true, true, true],... | 3.454479 | 4.121432 | [
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0.106869... | 6 | 6 | 0.722141 | 3.384165 | 0.723135 | 3.424645 | mattergen | mattergen_base |
mtgn_796422_Ba2C2N4 | Ba2 C2 N4 | Ba2 C2 N4 | Pnnm | 58 | 0.001168 | 2025-11-26 03:25:11 | 1,064 | 1.738937 | 2.211273 | 1.893835 | 0.472336 | 0.317439 | 0.154897 | 0.472336 | -61.922133 | 0.001869 | 0.005449 | 0.003195 | -61.93716 | 0.004138 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309842852990417, 0.0038938394302954, -0.0044866946266553], [-0.0045628144084681, 5.720049674710344, -0.0131733649510415], [0.0065596098877804, 0.0141132743532892, 6.425225544971133]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309842852990417, 0.0038938394302954313, -0.004486694626655318], [-0.004562814408468121, 5.720049674710344, -0.0131733649510415], [0.006559609887780448, 0.01411327435328916, 6.425225544971133]], "pbc": [true, true, tru... | 0.003504 | 0.005449 | [
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0.096735... | [
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0.09690501... | 6 | 6 | 0.341664 | 0.108337 | 0.341373 | 0.108361 | mattergen | mattergen_base |
mtgn_3250837_K2Mn2N4 | K2 Mn2 N4 | K4 Mn4 N8 | I-42d | 122 | -0.000034 | 2025-11-26 07:53:40 | 1,064 | 1.813923 | 1.719315 | 1.623138 | 0.094608 | 0.096177 | 0.190785 | 0.190785 | -55.630087 | 5.422335 | 5.602405 | 5.872204 | -56.262627 | 0.003554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.885286515200994, -0.0067065000265404, -2.8146294694815563], [-1.6468979893813394, 4.604251455879886, -2.8077308340809743], [0.0032497725775506, -0.0042528709806454, 5.625754778796311]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.885286515200994, -0.006706500026540432, -2.8146294694815563], [-1.6468979893813394, 4.604251455879886, -2.8077308340809743], [0.0032497725775506065, -0.0042528709806454335, 5.625754778796311]], "pbc": [true, true, tru... | 5.632315 | 5.872204 | [
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0.... | 6 | 6 | 0.946976 | 0.383009 | 0.948892 | 0.381746 | mattergen | mattergen_base |
mtgn_3055549_La4Ge4N8 | La4 Ge4 N8 | La4 Ge4 N8 | P2_1/m | 11 | 0.000297 | 2025-11-26 07:17:06 | 1,064 | 3.079807 | 3.005065 | 3.263953 | 0.074741 | 0.258888 | 0.184146 | 0.258888 | -115.548715 | 0.042535 | 0.020432 | 0.026241 | -115.98558 | 0.012484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6390921032719135, 0.0011265016633998, 0.0049521954023477], [0.006745659526419, 6.077823129638739, -2.0619740950407768], [-0.005461055871057, 0.0251896248363443, 7.200748134675453]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6390921032719135, 0.0011265016633997742, 0.004952195402347695], [0.006745659526418974, 6.077823129638739, -2.0619740950407768], [-0.00546105587105703, 0.02518962483634435, 7.200748134675453]], "pbc": [true, true, true... | 0.029736 | 0.042535 | [
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0.012594722... | 6 | 6 | 0.146192 | 1.329219 | 0.149064 | 1.315099 | mattergen | mattergen_base |
cd-251023-d6b4e18e78034c71bccdf56c157149fe | Cs2 | Cs2 | P6_3/mmc | 194 | 0 | 2025-11-26 04:11:10 | 1,064 | 0.710985 | 0.767749 | 1.511094 | 0.056763 | 0.743345 | 0.800108 | 0.800108 | -1.558098 | 1.563394 | 1.75181 | 0.562143 | -1.683321 | 0.010215 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.73583063518789, 0.0, 0.0108972583991118], [-3.329263026268534, 5.766700376498966, -0.0013831467100605], [0.0, 0.0, 6.72988117]], "pbc": [true, true, true], "a": 6.73583945, "b": 6.65874068, "c": 6.72988117, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.73583063518789,0.0,0.010897258399111789],[-3.329263026268534,5.766700376498966,-0.0013831467100605306],[0.0,0.0,6.72988117]],"pbc":[true,true,true],"a":6.73583945,"b":6.65874068,"c":6.72988117,"alpha":90.01190142,"beta":89.90... | 1.292449 | 1.75181 | [
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-0.... | 6 | 6 | 0.173249 | 0.936317 | 0.173195 | 0.935987 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-befcfc2e231944178ca73b2ea507ed29 | K4 Hf2 Te6 | K4 Hf2 Te6 | P2_1/m | 11 | 0.001624 | 2025-11-26 05:08:10 | 1,064 | 3.40986 | 3.011339 | 2.95063 | 0.39852 | 0.060709 | 0.459229 | 0.459229 | -54.667606 | 1.20766 | 0.069022 | 0.094437 | -54.791687 | 0.006611 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298730347262887, 0.0, -0.0036888375710291], [0.0085337452798505, 8.583916455516464, 0.7583522788087816], [0.0, 0.0, 11.60015097]], "pbc": [true, true, true], "a": 4.29873193, "b": 8.61735416, "c": 11.60015097, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.298730347262887,0.0,-0.003688837571029057],[0.008533745279850454,8.583916455516464,0.7583522788087816],[0.0,0.0,11.60015097]],"pbc":[true,true,true],"a":4.29873193,"b":8.61735416,"c":11.60015097,"alpha":84.95127342,"beta":90.... | 0.45704 | 1.20766 | [
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0.03884372... | 6 | 6 | 0.553735 | 0.327778 | 0.552117 | 0.32912 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-81310e52f30d4b81870c2ae786f462e1 | Cs2 Ge4 As4 | Cs2 Ge4 As4 | Pmmn | 59 | -0.002399 | 2025-11-26 05:53:33 | 1,064 | 3.352865 | 3.477886 | 4.418632 | 0.125021 | 0.940746 | 1.065767 | 1.065767 | -39.89032 | 1.062405 | 0.33851 | 2.272468 | -41.031326 | 0.0528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.042064301080037, 0.0, 0.037816727936107], [-0.0051992496858974, 7.525265878028853, -0.0105004001038984], [0.0, 0.0, 10.51706479]], "pbc": [true, true, true], "a": 4.0422412, "b": 7.525275000000001, "c": 10.51706479, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.042064301080037,0.0,0.03781672793610704],[-0.005199249685897371,7.525265878028853,-0.010500400103898409],[0.0,0.0,10.51706479]],"pbc":[true,true,true],"a":4.0422412,"b":7.525275000000001,"c":10.51706479,"alpha":90.07994774999... | 1.224461 | 2.272468 | [
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0.03120612... | 6 | 6 | 0.690549 | 0.747844 | 0.694712 | 0.773232 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-f0b8984a074f421599e96914f2d47605 | K6 Bi2 | K6 Bi2 | P6_3/mmc | 194 | -0.000066 | 2025-11-26 04:22:46 | 1,064 | 2.596192 | 3.105337 | 3.090034 | 0.509145 | 0.015303 | 0.493842 | 0.509145 | -16.314278 | 0.634834 | 2.088018 | 2.044557 | -17.344435 | 0.01656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2613362166842474, 0.0, -0.0051321670489872], [-0.0079134593381683, 6.88138363748931, -3.986365672670115], [0.0, 0.0, 7.96506629]], "pbc": [true, true, true], "a": 6.261338320000001, "b": 7.95264828, "c": 7.96506629, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.2613362166842474,0.0,-0.005132167048987165],[-0.007913459338168284,6.88138363748931,-3.986365672670115],[0.0,0.0,7.96506629]],"pbc":[true,true,true],"a":6.261338320000001,"b":7.95264828,"c":7.96506629,"alpha":120.083572480000... | 1.589136 | 2.088018 | [
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cd-251023-7f56994669874e5d981c78f584341104 | Cs4 S6 | Cs8 S12 | Cc | 9 | -0.000063 | 2025-11-26 04:20:24 | 1,064 | 1.828347 | 1.954456 | 2.163037 | 0.126109 | 0.208581 | 0.33469 | 0.33469 | -36.185049 | 0.02557 | 0.009952 | 0.011419 | -36.312531 | 0.026603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9609132403101155, 0.0, -0.0202231627021942], [-2.4913984471118704, 5.930036408144013, 0.0209615185435386], [0.0, 0.0, 14.00985962]], "pbc": [true, true, true], "a": 4.96095446, "b": 6.43217206, "c": 14.00985962, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9609132403101155,0.0,-0.02022316270219421],[-2.4913984471118704,5.930036408144013,0.02096151854353861],[0.0,0.0,14.00985962]],"pbc":[true,true,true],"a":4.96095446,"b":6.43217206,"c":14.00985962,"alpha":89.81328101000001,"bet... | 0.015647 | 0.02557 | [
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cd-251023-2795be60a2734e01bb1ecabacfe3481d | Cs2 | Cs4 | Cmcm | 63 | 0 | 2025-11-26 06:12:38 | 1,064 | 0.95107 | 1.213484 | 1.486689 | 0.262414 | 0.273205 | 0.535619 | 0.535619 | -1.587387 | 0.873175 | 0.583732 | 0.487795 | -1.683321 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.622253439995689, 0.0, 0.0100394627525114], [-2.082979101836371, 6.275145735243362, -0.011892737322121], [0.0, 0.0, 6.51772656]], "pbc": [true, true, true], "a": 6.6222610500000005, "b": 6.61183767, "c": 6.51772656, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.622253439995689,0.0,0.01003946275251135],[-2.082979101836371,6.275145735243362,-0.01189273732212099],[0.0,0.0,6.51772656]],"pbc":[true,true,true],"a":6.6222610500000005,"b":6.61183767,"c":6.51772656,"alpha":90.10305819,"beta"... | 0.648234 | 0.873175 | [
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cd-251023-a8e37765ce7f4ec5afa8de609c6c4426 | K6 Sb2 S8 | K6 Sb2 S8 | Pmn2_1 | 31 | 0.00023 | 2025-11-26 06:11:33 | 1,064 | 2.070402 | 2.134134 | 2.046792 | 0.063731 | 0.087342 | 0.02361 | 0.087342 | -61.690071 | 0.00809 | 0.011222 | 0.007573 | -62.113541 | 0.025306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.530894294894102, 0.0, 0.0044336475761956], [0.0065360285639524, 7.608315152763553, 0.0040158004044262], [0.0, 0.0, 9.37065869]], "pbc": [true, true, true], "a": 7.5308956, "b": 7.608319020000001, "c": 9.37065869, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.530894294894102,0.0,0.004433647576195563],[0.0065360285639524136,7.608315152763553,0.004015800404426157],[0.0,0.0,9.37065869]],"pbc":[true,true,true],"a":7.5308956,"b":7.608319020000001,"c":9.37065869,"alpha":89.96975831,"bet... | 0.008962 | 0.011222 | [
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-0... | 6 | 6 | 0.003987 | 0.043171 | 0.002827 | 0.043405 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_990122_Ce1Lu1N2 | Ce1 Lu1 N2 | Ce3 Lu3 N6 | R-3m | 166 | null | 2025-11-26 04:29:31 | 1,064 | 3.90614 | 3.802897 | 3.675506 | 0.103244 | 0.12739 | 0.230634 | 0.230634 | -33.507655 | 1.306955 | 1.302468 | 1.552303 | -33.67337 | 0.002715 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3193466527379543, 0.0007324214402456, 0.9960988101581043], [1.5095988064760513, 2.955933035881226, 0.9962473589677784], [-0.0004143444993672, -0.000678953195023, 6.0290584107200695]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3193466527379543, 0.000732421440245566, 0.9960988101581043], [1.5095988064760513, 2.955933035881226, 0.9962473589677784], [-0.0004143444993672225, -0.000678953195022963, 6.0290584107200695]], "pbc": [true, true, true]... | 1.387242 | 1.552303 | [
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0.097404460... | 6 | 6 | 0.056238 | 2.406215 | 0.056278 | 2.406937 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-43e2fab6802548e9827454261f5b9839 | K1 Rb1 Na4 I2 O10 | K1 Rb1 Na4 I2 O10 | P1 | 1 | null | 2025-11-26 06:15:16 | 1,064 | 1.796474 | 1.80131 | 1.808265 | 0.004837 | 0.006955 | 0.011791 | 0.011791 | -80.282679 | 0.004231 | 0.00433 | 0.004673 | -79.923073 | 0.030507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.888134380185374, 0.0, 0.0460037321478332], [-0.0250085769618416, 6.016566445119775, -0.3196376387939752], [0.0, 0.0, 8.52450852]], "pbc": [true, true, true], "a": 5.88831409, "b": 6.025102940000001, "c": 8.52450852, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.888134380185374,0.0,0.04600373214783321],[-0.025008576961841555,6.016566445119775,-0.3196376387939752],[0.0,0.0,8.52450852]],"pbc":[true,true,true],"a":5.88831409,"b":6.025102940000001,"c":8.52450852,"alpha":93.04102506,"beta... | 0.004411 | 0.004673 | [
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cd-251023-a9d661a7d2044ea4898db535c02e2775 | Rb4 S6 | Rb8 S12 | Cmme | 67 | -0.000848 | 2025-11-26 06:09:42 | 1,064 | 2.01653 | 2.025585 | 1.9144 | 0.009055 | 0.111185 | 0.10213 | 0.111185 | -36.244667 | 0.00972 | 0.009726 | 0.005302 | -36.504475 | 0.009603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.377023917579615, 0.0, -0.0123415697331807], [-0.1211512872613092, 6.421770976574723, -0.0061270362344095], [0.0, 0.0, 8.58711016]], "pbc": [true, true, true], "a": 6.37703586, "b": 6.4229166, "c": 8.58711016, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.377023917579615,0.0,-0.012341569733180686],[-0.12115128726130919,6.421770976574723,-0.006127036234409548],[0.0,0.0,8.58711016]],"pbc":[true,true,true],"a":6.37703586,"b":6.4229166,"c":8.58711016,"alpha":90.05465638,"beta":90.... | 0.008249 | 0.009726 | [
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-0.... | 6 | 6 | 0.447442 | 0.050465 | 0.428164 | 0.05334 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-6a05206ffcd54dffba1ad4df6caf94d4 | K2 Ge2 S4 | K4 Ge4 S8 | C2/m | 12 | -0.003396 | 2025-11-26 05:20:14 | 1,064 | 2.1699 | 2.193534 | 1.960874 | 0.023634 | 0.23266 | 0.209026 | 0.23266 | -33.971673 | 0.012812 | 0.009482 | 0.004998 | -34.297955 | 0.016241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.720633704467275, 0.0, -0.0032453110799428], [-3.559997067826619, 6.524731540601727, -4.529551060428908], [0.0, 0.0, 9.06678597]], "pbc": [true, true, true], "a": 4.72063482, "b": 8.7041676, "c": 9.06678597, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.720633704467275,0.0,-0.003245311079942828],[-3.559997067826619,6.524731540601727,-4.529551060428908],[0.0,0.0,9.06678597]],"pbc":[true,true,true],"a":4.72063482,"b":8.7041676,"c":9.06678597,"alpha":121.35833295,"beta":90.0393... | 0.009097 | 0.012812 | [
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0.012324609448278082,... | 6 | 6 | 0.119378 | 0.078032 | 0.109896 | 0.078389 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-c8a34815e0fd4873a1b476ff03d90d44 | Bi4 S6 | Bi4 S6 | P2_1/m | 11 | -0.001174 | 2025-11-26 06:55:07 | 1,064 | 3.97289 | 3.600768 | 3.746832 | 0.372122 | 0.146063 | 0.226058 | 0.372122 | -43.847637 | 0.065997 | 0.057724 | 0.068898 | -43.905884 | 0.007419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0815292871259645, 0.0, -0.001697212876009], [-0.006784578385236, 7.333285859731094, 0.4155833673524631], [0.0, 0.0, 10.29527437]], "pbc": [true, true, true], "a": 4.08152964, "b": 7.345055280000001, "c": 10.29527437, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0815292871259645,0.0,-0.0016972128760090015],[-0.006784578385235976,7.333285859731094,0.4155833673524631],[0.0,0.0,10.29527437]],"pbc":[true,true,true],"a":4.08152964,"b":7.345055280000001,"c":10.29527437,"alpha":86.75647155,... | 0.064206 | 0.068898 | [
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0.0142322... | 6 | 6 | 0.312532 | 0.103277 | 0.31071 | 0.10234 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1298863_Ca4Ti4N8 | Ca4 Ti4 N8 | Ca4 Ti4 N8 | P1 | 1 | null | 2025-11-26 04:24:44 | 1,064 | 3.489406 | 3.324075 | 3.364261 | 0.165331 | 0.040185 | 0.125146 | 0.165331 | -125.560776 | 0.055296 | 0.046645 | 0.054306 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1860842176897535, 0.0020661642741075, -0.0029638630233453], [-1.5947724502493499, 5.753683152987255, 0.4941092300953889], [-0.0074055719824164, 0.6443803638492507, 11.384078395402375]], "pbc": [true, true, true], "a":... | null | 0.052082 | 0.055296 | null | [
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0... | null | 6 | null | null | 0.29137 | 0.826537 | mattergen | mattergen_base |
mtgn_1359583_La2Os2N4 | La2 Os2 N4 | La1 Os1 N2 | P4/mmm | 123 | -0.002334 | 2025-11-26 05:51:30 | 1,064 | 3.122382 | 3.870518 | 3.870565 | 0.748136 | 0.000047 | 0.748183 | 0.748183 | -71.337744 | 1.09543 | 1.602344 | 1.602583 | -71.080559 | 0.000055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.749818875991042, 0.0010286820732501, -0.0016793279904997], [-0.0014092834609843, 5.555511765207638, -0.0118702970924239], [0.0027070632459616, 0.0121689758512148, 5.555556033335259]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.749818875991042, 0.001028682073250087, -0.001679327990499704], [-0.001409283460984284, 5.555511765207638, -0.011870297092423914], [0.002707063245961632, 0.012168975851214788, 5.555556033335259]], "pbc": [true, true, t... | 1.433452 | 1.602583 | [
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0.029778... | 6 | 6 | 1.374878 | 2.139518 | 1.374927 | 2.13953 | mattergen | mattergen_base |
mtgn_586543_Na4Mo4N8 | Na4 Mo4 N8 | Na4 Mo4 N8 | P2_12_12_1 | 19 | 0.000174 | 2025-11-26 01:20:36 | 1,064 | 2.534625 | 2.533201 | 1.369157 | 0.001424 | 1.164045 | 1.165468 | 1.165468 | -121.282976 | 2.568506 | 2.544054 | 2.754068 | -121.220718 | 0.008304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.868301987864059, -0.005418062012738, -0.0046608145983876], [0.003592801766208, 5.900998462263137, 0.0013519549504754], [0.0037227098367773, -0.0026614236911166, 7.356569131051757]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.868301987864059, -0.0054180620127379595, -0.004660814598387609], [0.0035928017662080324, 5.900998462263137, 0.001351954950475391], [0.0037227098367773343, -0.0026614236911166314, 7.356569131051757]], "pbc": [true, tru... | 2.622209 | 2.754068 | [
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0.04... | 6 | 6 | 0.171834 | 0.772858 | 0.192703 | 0.734384 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3072221_Mn1V1N2 | Mn1 V1 N2 | Mn1 V1 N2 | P-3m1 | 164 | 0.018868 | 2025-11-26 07:11:49 | 1,064 | 3.313298 | 3.313303 | 3.896391 | 0.000004 | 0.583089 | 0.583093 | 0.583093 | -36.981373 | 4.92227 | 4.922324 | 5.307963 | -37.519016 | 0.004734 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7817596991190787, 0.0024388292295129, -0.0002308342534329], [-1.3930747134668282, 2.4078565305226007, 0.0007264275209843], [0.0003503108226145, -0.0012982003033521, 5.0766195066819435]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7817596991190787, 0.002438829229512918, -0.00023083425343294387], [-1.3930747134668282, 2.4078565305226007, 0.0007264275209843445], [0.0003503108226145196, -0.0012982003033521435, 5.0766195066819435]], "pbc": [true, t... | 5.050852 | 5.307963 | [
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0.127439... | 6 | 6 | 1.14109 | 0.795106 | 1.12647 | 0.789534 | mattergen | mattergen_base |
cd-251023-eaa4b3a3b62c4241a81f545e06ecbdff | B7 S11 | B7 S11 | P1 | 1 | 0.005502 | 2025-11-26 04:19:54 | 1,064 | 1.901716 | 1.856195 | 1.721654 | 0.04552 | 0.134542 | 0.180062 | 0.180062 | -97.63503 | 0.109191 | 0.238876 | 0.083611 | -97.784889 | 0.095126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.766270618047418, 0.0, -0.6737963495443551], [-0.331894091231984, 7.891344288438092, 0.2656335791941524], [0.0, 0.0, 9.94930487]], "pbc": [true, true, true], "a": 6.799736729999999, "b": 7.902786189999999, "c": 9.94930... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.766270618047418,0.0,-0.6737963495443551],[-0.331894091231984,7.891344288438092,0.26563357919415237],[0.0,0.0,9.94930487]],"pbc":[true,true,true],"a":6.799736729999999,"b":7.902786189999999,"c":9.94930487,"alpha":88.07377424,"... | 0.143893 | 0.238876 | [
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cd-251023-efe156831e0c438fb377f3ca57fc99be | K2 La2 Te4 | K3 La3 Te6 | R-3m | 166 | 0.000029 | 2025-11-26 09:50:19 | 1,064 | 2.672381 | 2.634031 | 2.411852 | 0.038349 | 0.222179 | 0.260529 | 0.260529 | -36.424508 | 0.028607 | 0.02686 | 0.018181 | -36.563934 | 0.001524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7274857792794975, 0.0, 0.0074883128166043], [-0.0078155277741727, 7.764453014319112, -6.034691150512096], [0.0, 0.0, 8.62635002]], "pbc": [true, true, true], "a": 4.72749171, "b": 9.833833890000001, "c": 8.62635002, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.7274857792794975,0.0,0.007488312816604303],[-0.007815527774172682,7.764453014319112,-6.034691150512096],[0.0,0.0,8.62635002]],"pbc":[true,true,true],"a":4.72749171,"b":9.833833890000001,"c":8.62635002,"alpha":127.855065419999... | 0.024549 | 0.028607 | [
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0.0272294587100... | 6 | 6 | 0.25196 | 0.077126 | 0.252311 | 0.077636 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-6b2796fb1a044011b18c7162a5996d00 | Rb4 Hg2 Sb2 | Rb8 Hg4 Sb4 | C2/m | 12 | -0.000193 | 2025-11-26 09:18:46 | 1,064 | 2.715869 | 3.603265 | 3.367246 | 0.887396 | 0.236019 | 0.651377 | 0.887396 | -14.980419 | 0.718223 | 0.521749 | 0.559508 | -15.87569 | 0.036965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.93579232652677, 0.0, -0.6446225654091555], [-0.780580439669555, 6.896125824010912, -1.40150014520751], [0.0, 0.0, 7.09204085]], "pbc": [true, true, true], "a": 6.965683989999999, "b": 7.080258459999999, "c": 7.0920408... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.93579232652677,0.0,-0.6446225654091555],[-0.780580439669555,6.896125824010912,-1.40150014520751],[0.0,0.0,7.09204085]],"pbc":[true,true,true],"a":6.965683989999999,"b":7.080258459999999,"c":7.09204085,"alpha":101.41680055,"be... | 0.599827 | 0.718223 | [
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cd-251023-974a3acde944480597a6b085eac0633c | Ba2 Te2 Se6 | Ba2 Te2 Se6 | P-1 | 2 | 0.002939 | 2025-11-26 10:17:34 | 1,064 | 2.936595 | 2.902989 | 3.580398 | 0.033606 | 0.677409 | 0.643803 | 0.677409 | -39.227769 | 0.038599 | 0.06743 | 0.100757 | -39.360725 | 0.038651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.538166273593621, 0.0, 1.1681726548486329], [2.9429381172868534, 7.205812182798295, 1.3700814201912201], [0.0, 0.0, 7.55273618]], "pbc": [true, true, true], "a": 6.64170502, "b": 7.903273820000001, "c": 7.55273618, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.538166273593621,0.0,1.1681726548486329],[2.9429381172868534,7.205812182798295,1.3700814201912201],[0.0,0.0,7.55273618]],"pbc":[true,true,true],"a":6.64170502,"b":7.903273820000001,"c":7.55273618,"alpha":80.01698743000001,"bet... | 0.068929 | 0.100757 | [
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0.046... | 6 | 6 | 0.863012 | 0.396419 | 0.870292 | 0.393134 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-aeb3cd404e0d474a943cca3e5662f89d | Cs6 Sb2 | Cs6 Sb2 | P2_1/m | 11 | -0.000239 | 2025-11-26 09:13:45 | 1,064 | 2.592088 | 2.393117 | 2.387301 | 0.198971 | 0.005816 | 0.204787 | 0.204787 | -16.097742 | 0.931353 | 0.942077 | 0.926988 | -16.181847 | 0.029986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.527004764100427, 0.0, 0.0050157572445589], [0.0055346894139079, 9.283964890238535, -5.282498275015141], [0.0, 0.0, 10.76706481]], "pbc": [true, true, true], "a": 5.527007039999999, "b": 10.68161143, "c": 10.76706481, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.527004764100427,0.0,0.005015757244558888],[0.005534689413907907,9.283964890238535,-5.282498275015141],[0.0,0.0,10.76706481]],"pbc":[true,true,true],"a":5.527007039999999,"b":10.68161143,"c":10.76706481,"alpha":119.63950937000... | 0.933473 | 0.942077 | [
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cd-251023-72c64253658045868c0041db68643dd8 | Rb4 Ge2 Te6 | Rb4 Ge2 Te6 | P-1 | 2 | -0.000042 | 2025-11-26 09:10:39 | 1,064 | 2.951634 | 2.776836 | 2.725827 | 0.174799 | 0.051009 | 0.225808 | 0.225808 | -39.204778 | 0.572666 | 0.197275 | 0.17358 | -39.76207 | 0.033318 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.089071366974634, 0.0, 2.7245295509465755], [2.363005205817696, 7.419923454484438, 2.5178251312002082], [0.0, 0.0, 9.95960517]], "pbc": [true, true, true], "a": 7.59460296, "b": 8.18403941, "c": 9.95960517, "alpha": 72... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.089071366974634,0.0,2.7245295509465755],[2.363005205817696,7.419923454484438,2.5178251312002082],[0.0,0.0,9.95960517]],"pbc":[true,true,true],"a":7.59460296,"b":8.18403941,"c":9.95960517,"alpha":72.08229471,"beta":68.97682783... | 0.314507 | 0.572666 | [
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0.008839... | 1 | 1 | 0.359802 | 0.193792 | 0.362228 | 0.196916 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-4d97182df10042f7a74219005e046a5f | Cs1 Rb5 Hf2 As4 | Cs1 Rb5 Hf2 As4 | Pm | 6 | 0.003363 | 2025-11-26 09:26:50 | 1,064 | 2.479739 | 2.366229 | 2.296555 | 0.11351 | 0.069674 | 0.183184 | 0.183184 | -49.57466 | 0.258858 | 0.20577 | 1.689901 | -50.582645 | 0.018506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.463043419433484, 0.0, -0.0181488022410097], [-0.0248186305228833, 10.069539094030734, -0.3518660389047668], [0.0, 0.0, 12.98237855]], "pbc": [true, true, true], "a": 4.463080320000001, "b": 10.07571552, "c": 12.982378... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.463043419433484,0.0,-0.018148802241009652],[-0.02481863052288329,10.069539094030734,-0.3518660389047668],[0.0,0.0,12.98237855]],"pbc":[true,true,true],"a":4.463080320000001,"b":10.07571552,"c":12.98237855,"alpha":92.00130095,... | 0.718176 | 1.689901 | [
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-0.... | 6 | 6 | 0.339426 | 0.86119 | 0.333637 | 0.863061 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3335440_Ti4Nb4N8 | Ti4 Nb4 N8 | Ti4 Nb4 N8 | Pm | 6 | 0.004373 | 2025-11-26 09:16:09 | 1,064 | 2.458156 | 5.637672 | 4.067159 | 3.179516 | 1.570513 | 1.609003 | 3.179516 | -160.357535 | 0.56101 | 1.265247 | 2.308675 | -159.771698 | 0.009657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3517782718650455, 0.0058581984586075, -0.005697354418322], [-0.0057634272998658, 5.166304717423175, -0.0041471579290659], [0.0061324774762118, 0.0050719539963654, 5.964179100306154]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3517782718650455, 0.005858198458607487, -0.005697354418322015], [-0.005763427299865813, 5.166304717423175, -0.004147157929065909], [0.006132477476211804, 0.005071953996365356, 5.964179100306154]], "pbc": [true, true, ... | 1.378311 | 2.308675 | [
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0.0765713... | 6 | 6 | 1.341985 | 1.642694 | 1.341896 | 1.647816 | mattergen | mattergen_base |
mtgn_3234493_Ca3C3N6 | Ca3 C3 N6 | Ca6 C6 N12 | C2 | 5 | 0.007184 | 2025-11-26 09:11:46 | 1,064 | 1.967489 | 1.875209 | 1.921018 | 0.09228 | 0.045809 | 0.046471 | 0.09228 | -93.155461 | 0.00371 | 0.003093 | 0.003384 | -93.397621 | 0.007198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.041693208034779, -0.0285548359629126, -1.310366276311259], [1.0980277620546621, 5.788915640474701, -2.2307576776613134], [0.0105346221375115, 0.0117740358137649, 6.293667084085667]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.041693208034779, -0.028554835962912587, -1.310366276311259], [1.0980277620546621, 5.788915640474701, -2.2307576776613134], [0.010534622137511458, 0.011774035813764926, 6.293667084085667]], "pbc": [true, true, true], "... | 0.003396 | 0.00371 | [
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0.09493... | 6 | 6 | 0.509622 | 0.077022 | 0.507986 | 0.076999 | mattergen | mattergen_base |
mtgn_3240641_Na2H2N4 | Na2 H2 N4 | Na2 H2 N4 | Pm | 6 | 0.005597 | 2025-11-26 09:06:11 | 1,064 | 1.504594 | 1.805331 | 2.044372 | 0.300737 | 0.239041 | 0.539778 | 0.539778 | -44.401807 | 0.001296 | 0.004293 | 0.00746 | -44.232315 | 0.03257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.690586355271231, 0.0040289124788227, -0.0044413170707402], [-0.0051164369825388, 5.465522901971506, -1.3456821910151602], [0.0035115762712211, -0.0612965676791373, 5.126166129126868]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.690388495147675, 0.004044921488711763, -0.004435265479517265], [-0.005094375360114275, 5.46516151999969, -1.3457727236519015], [0.003519398107659938, -0.061434785693161534, 5.125933074581997]], "pbc": [true, true, tru... | 0.004349 | 0.00746 | [
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0.002830... | 6 | 6 | 0.389883 | 0.13327 | 0.38739 | 0.133353 | mattergen | mattergen_base |
cd-251023-3fb43f1c4a124191b1dec546c2d3f65e | Rb7 Sb2 Se6 | Rb7 Sb2 Se6 | P1 | 1 | 0.003093 | 2025-11-26 10:25:46 | 1,064 | 2.33355 | 2.211342 | 2.481326 | 0.122208 | 0.269983 | 0.147775 | 0.269983 | -48.641396 | 0.135116 | 0.12056 | 0.292021 | -49.550133 | 0.073976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.098142399306004, 0.0, -0.2151100795212937], [-1.6423051388022012, 6.774496904065136, -0.3885570313052246], [0.0, 0.0, 12.93757444]], "pbc": [true, true, true], "a": 7.10140112, "b": 6.981543599999999, "c": 12.93757444... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.098142399306004,0.0,-0.21511007952129374],[-1.6423051388022012,6.774496904065136,-0.38855703130522457],[0.0,0.0,12.93757444]],"pbc":[true,true,true],"a":7.10140112,"b":6.981543599999999,"c":12.93757444,"alpha":93.19043872,"be... | 0.182566 | 0.292021 | [
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-0.0341... | 1 | 1 | 0.337289 | 0.19121 | 0.344133 | 0.18518 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3430601_Y2Hf2N4 | Y2 Hf2 N4 | Y4 Hf4 N8 | I4_1/amd | 141 | 0.00632 | 2025-11-26 14:28:29 | 1,064 | 2.295195 | 2.11522 | 2.18797 | 0.179975 | 0.07275 | 0.107225 | 0.179975 | -80.107628 | 0.253813 | 0.313939 | 0.290886 | -79.980865 | 0.002946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304414017626541, 0.002532643813137, -1.9341073529084083], [-0.8730220790760325, 4.213524850769119, -1.9373496202392295], [0.0023000209798485, 0.0070745515058459, 5.7624376499358805]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304414017626541, 0.0025326438131369864, -1.9341073529084083], [-0.8730220790760325, 4.213524850769119, -1.9373496202392295], [0.0023000209798485194, 0.007074551505845876, 5.7624376499358805]], "pbc": [true, true, true... | 0.286213 | 0.313939 | [
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0.124650649241... | 6 | 6 | 0.147162 | 3.531158 | 0.145514 | 3.503597 | mattergen | mattergen_base |
mtgn_3586832_Be1P1N2 | Be1 P1 N2 | Be2 P2 N4 | Cm | 8 | null | 2025-11-26 14:30:34 | 1,064 | 2.398924 | 2.283314 | 2.215672 | 0.11561 | 0.067642 | 0.183252 | 0.183252 | -27.67598 | 0.018279 | 0.017956 | 0.014194 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6655114796812347, 0.0526669884039553, 0.7985792993162629], [0.8300386160840448, 3.8801241154894, 1.7987634482984307], [0.1171484527165185, -0.0855268725347471, 4.433779540146663]], "pbc": [true, true, true], "a": 2.78... | null | 0.01681 | 0.018279 | null | [
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-0.092053... | null | 6 | null | null | -0.090303 | 0.016351 | mattergen | mattergen_base |
EntryWithCollCode81489 | Mn2 Mo2 N4 | Mn2 Mo2 N4 | P6_3/mmc | 194 | null | 2025-11-26 12:29:38 | 1,064 | 3.052191 | 3.052191 | 2.99469 | 0 | 0.057502 | 0.057502 | 0.057502 | -75.7774 | 4.143908 | 4.143908 | 3.000444 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.92262, 0.0, 2e-16], [-1.4613099999999992, 2.5310631656084768, 2e-16], [0.0, 0.0, 10.8564]], "pbc": [true, true, true], "a": 2.92262, "b": 2.92262, "c": 10.8564, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999999999999... | null | 3.762753 | 4.143908 | null | [
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0.18094577... | null | 6 | null | null | 1.009016 | 0.534215 | other | null |
EntryWithCollCode4804 | Cr3 Mo3 N6 | Cr3 Mo3 N6 | R3m | 160 | null | 2025-11-26 12:30:05 | 1,064 | 3.118273 | 3.118273 | 6.474007 | 0 | 3.355735 | 3.355735 | 3.355735 | -115.20755 | 3.735482 | 3.735482 | 1.649264 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8503, 0.0, 2e-16], [-1.425149999999999, 2.468432208406786, 2e-16], [0.0, 0.0, 15.626]], "pbc": [true, true, true], "a": 2.8503, "b": 2.8503, "c": 15.626, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999999999999, "volu... | null | 3.040076 | 3.735482 | null | [
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0.161375466... | null | 6 | null | null | 1.806504 | 0.691001 | other | null |
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