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cd-251023-9432681d925f431faa40b307b2afa68b | Cs6 | Cs6 | P-1 | 2 | 0 | 2025-11-24 05:08:14 | 1,064 | 1.450565 | 1.452196 | 1.609725 | 0.001631 | 0.157529 | 0.15916 | 0.15916 | -5.100436 | 0.916918 | 0.73802 | 0.9574 | -5.049964 | 0.003841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.816584257270422, 0.0, -0.2431333797088265], [-0.0554857153116439, 7.873976363951996, -2.1789571307772873], [0.0, 0.0, 13.30660864]], "pbc": [true, true, true], "a": 6.82091891, "b": 8.17009404, "c": 13.30660864, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.816584257270422,0.0,-0.24313337970882654],[-0.055485715311643896,7.873976363951996,-2.1789571307772873],[0.0,0.0,13.30660864]],"pbc":[true,true,true],"a":6.82091891,"b":8.17009404,"c":13.30660864,"alpha":105.46794101,"beta":9... | 0.870779 | 0.9574 | [
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cd-251023-80b12d6cd21d4de6bbe0aba1db67db46 | Ba4 Te4 Br4 | Ba4 Te4 Br4 | P2_1/m | 11 | -0.000827 | 2025-11-24 09:12:24 | 1,064 | 2.830917 | 2.160343 | 2.234517 | 0.670574 | 0.074173 | 0.596401 | 0.670574 | -47.213449 | 0.05092 | 0.021987 | 0.029402 | -47.257999 | 0.011603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.319554912454498, 0.0, -0.0027710710365536], [-0.0145811378726392, 8.162106551995072, 0.2285307668277768], [0.0, 0.0, 9.4403579]], "pbc": [true, true, true], "a": 6.31955552, "b": 8.165318260000001, "c": 9.4403579, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.319554912454498,0.0,-0.0027710710365536316],[-0.014581137872639219,8.162106551995072,0.22853076682777682],[0.0,0.0,9.4403579]],"pbc":[true,true,true],"a":6.31955552,"b":8.165318260000001,"c":9.4403579,"alpha":88.39619742,"bet... | 0.034103 | 0.05092 | [
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0.03416... | 6 | 6 | 0.480501 | 0.105161 | 0.481506 | 0.105267 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-935c4a75ff3b417eb4f2b2307f491522 | Cs6 Sb2 Te1 S5 | Cs6 Sb2 Te1 S5 | P1 | 1 | null | 2025-11-24 07:06:03 | 1,064 | 2.256566 | 2.111881 | 2.342079 | 0.144685 | 0.230198 | 0.085513 | 0.230198 | -49.592813 | 0.01972 | 0.011885 | 0.023078 | -49.768913 | 0.053025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.712007858768531, 0.0, 0.0952116453818233], [-0.3609915752473002, 7.136991495161036, -0.7601939438001614], [0.0, 0.0, 15.72205958]], "pbc": [true, true, true], "a": 5.7128013300000005, "b": 7.186435650000001, "c": 15.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.712007858768531,0.0,0.09521164538182325],[-0.36099157524730024,7.136991495161036,-0.7601939438001614],[0.0,0.0,15.72205958]],"pbc":[true,true,true],"a":5.7128013300000005,"b":7.186435650000001,"c":15.72205958,"alpha":96.07221... | 0.018228 | 0.023078 | [
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cd-251023-b7b1e79d384e428e980f258d4321c3ee | Cs2 K6 O1 | Cs2 K6 O1 | P-3m1 | 164 | 0.0001 | 2025-11-24 05:30:20 | 1,064 | 0.766683 | 0.50333 | 0.496382 | 0.263353 | 0.006948 | 0.270301 | 0.270301 | -15.939704 | 1.203496 | 2.552105 | 2.682815 | -16.426456 | 0.012648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.655011116202769, 0.0, 0.0598143690017268], [-0.0796837718078496, 8.389174004604996, -4.876986815971437], [0.0, 0.0, 9.78957432]], "pbc": [true, true, true], "a": 7.6552448, "b": 9.70410173, "c": 9.78957432, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.655011116202769,0.0,0.059814369001726764],[-0.07968377180784965,8.389174004604996,-4.876986815971437],[0.0,0.0,9.78957432]],"pbc":[true,true,true],"a":7.6552448,"b":9.70410173,"c":9.78957432,"alpha":120.17015147,"beta":89.552... | 2.146139 | 2.682815 | [
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cd-251023-28135760010c4152ae5df8060e9c9221 | Mg4 Ta2 N6 | Mg8 Ta4 N12 | C2/c | 15 | 0.001257 | 2025-11-24 03:34:45 | 1,064 | 3.351527 | 3.114278 | 3.193519 | 0.237249 | 0.07924 | 0.158009 | 0.237249 | -92.926688 | 0.032194 | 0.026989 | 0.029341 | -92.67897 | 0.002609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.286479352033783, 0.0, -0.9498369270174096], [-1.4337126671867593, 4.458351404455696, -2.617321862702982], [0.0, 0.0, 5.36511451]], "pbc": [true, true, true], "a": 5.37113155, "b": 5.364960670000001, "c": 5.36511451, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.286479352033783,0.0,-0.9498369270174096],[-1.4337126671867593,4.458351404455696,-2.617321862702982],[0.0,0.0,5.36511451]],"pbc":[true,true,true],"a":5.37113155,"b":5.364960670000001,"c":5.36511451,"alpha":119.19968165,"beta":... | 0.029508 | 0.032194 | [
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0.08811... | 6 | 6 | 0.179023 | -0.003253 | 0.178318 | -0.003603 | crystal-diffusers | test_08-25_11-04/epoch=29-step=0480.ckpt |
cd-251023-eff48f64cd78428f9eb9bdfad5f4d786 | Cs3 K2 N3 O9 F1 | Cs3 K2 N3 O9 F1 | Pm | 6 | null | 2025-11-24 02:58:15 | 1,064 | 1.636265 | 1.676745 | 1.38981 | 0.04048 | 0.286935 | 0.246455 | 0.286935 | -96.894518 | 0.012804 | 0.008648 | 0.027774 | -98.174141 | 0.018773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.13502946100072, 0.0, -0.2207070062285647], [0.0060696495369429, 6.089737263235459, -0.0334872665227742], [0.0, 0.0, 11.88318646]], "pbc": [true, true, true], "a": 5.13977034, "b": 6.08983236, "c": 11.88318646, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.13502946100072,0.0,-0.22070700622856473],[0.006069649536942922,6.089737263235459,-0.033487266522774194],[0.0,0.0,11.88318646]],"pbc":[true,true,true],"a":5.13977034,"b":6.08983236,"c":11.88318646,"alpha":90.31506429,"beta":92... | 0.016408 | 0.027774 | [
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cd-251023-685f6ab468ba4e929b3499ba90e989b3 | Cs1 Rb3 Hg2 | Cs2 Rb6 Hg4 | Cm | 8 | 0.001448 | 2025-11-24 05:38:03 | 1,064 | 1.723518 | 1.487479 | 1.687915 | 0.236039 | 0.200436 | 0.035603 | 0.236039 | -4.980449 | 2.736003 | 2.983034 | 3.503849 | -5.328597 | 0.018899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.759922474693699, 0.0, 1.3342226901205887], [1.8681480841319953, 8.3898923238471, 2.3176552936572072], [0.0, 0.0, 9.11002107]], "pbc": [true, true, true], "a": 4.94338064, "b": 8.902347810000002, "c": 9.11002107, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.759922474693699,0.0,1.3342226901205887],[1.8681480841319953,8.3898923238471,2.3176552936572072],[0.0,0.0,9.11002107]],"pbc":[true,true,true],"a":4.94338064,"b":8.902347810000002,"c":9.11002107,"alpha":74.90964209000002,"beta"... | 3.074295 | 3.503849 | [
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cd-251023-2e5a8038cd304613910cd1dd46b10cf7 | Cs6 | Cs2 | P6_3/mmc | 194 | 0 | 2025-11-24 05:00:13 | 1,064 | 1.146113 | 1.146454 | 1.164896 | 0.000341 | 0.018442 | 0.018783 | 0.018783 | -5.103722 | 1.153202 | 1.307118 | 0.992664 | -5.049964 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.670627821374922, 0.0, -0.0003127606354487], [-2.868713390216484, 9.722638720717454, -2.269497903172301], [0.0, 0.0, 13.104663]], "pbc": [true, true, true], "a": 5.670627830000001, "b": 10.38796616, "c": 13.104663, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.670627821374922,0.0,-0.00031276063544873436],[-2.868713390216484,9.722638720717454,-2.269497903172301],[0.0,0.0,13.104663]],"pbc":[true,true,true],"a":5.670627830000001,"b":10.38796616,"c":13.104663,"alpha":102.61940469,"beta... | 1.150995 | 1.307118 | [
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cd-251023-255a957b740c442d9d0cbd7101ab4676 | K2 Sb2 F8 | K2 Sb2 F8 | P2_1 | 4 | 0.000446 | 2025-11-23 23:48:06 | 1,064 | 1.619013 | 1.672874 | 1.638293 | 0.05386 | 0.034581 | 0.01928 | 0.05386 | -55.792056 | 0.002162 | 0.00263 | 0.002014 | -56.518654 | 0.01477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.600852940343795, 0.0, 0.1801991505176053], [0.0029092845377517, 5.980293296594788, 0.0291423334550982], [0.0, 0.0, 8.2623945]], "pbc": [true, true, true], "a": 4.604380469999999, "b": 5.98036501, "c": 8.2623945, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.600852940343795,0.0,0.1801991505176053],[0.002909284537751674,5.980293296594788,0.029142333455098233],[0.0,0.0,8.2623945]],"pbc":[true,true,true],"a":4.604380469999999,"b":5.98036501,"c":8.2623945,"alpha":89.72079642,"beta":8... | 0.002269 | 0.00263 | [
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-0.1... | 9 | 9 | 0.038958 | -0.006298 | 0.039219 | -0.005722 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-d4ad18a41ecb44a1a0890e1fffa16614 | Rb8 Sn1 S7 | Rb8 Sn1 S7 | P1 | 1 | 0.002784 | 2025-11-24 08:02:44 | 1,064 | 1.998767 | 1.990026 | 2.012533 | 0.008741 | 0.022507 | 0.013766 | 0.022507 | -55.624579 | 0.013033 | 0.010176 | 0.00954 | -55.957939 | 0.037825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.78351829529536, 0.0, -0.2414759906391288], [-0.7094994029790749, 9.171021767154128, -3.768264788960542], [0.0, 0.0, 9.65459701]], "pbc": [true, true, true], "a": 6.7878149, "b": 9.94036464, "c": 9.65459701, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.78351829529536,0.0,-0.2414759906391288],[-0.7094994029790749,9.171021767154128,-3.768264788960542],[0.0,0.0,9.65459701]],"pbc":[true,true,true],"a":6.7878149,"b":9.94036464,"c":9.65459701,"alpha":112.27715188,"beta":92.038723... | 0.010916 | 0.013033 | [
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cd-251023-7758ffd0d46546f3a5fd89ea8cb7f552 | Y2 F6 | Y2 F6 | P6_3/m | 176 | -0.000013 | 2025-11-23 23:44:53 | 1,064 | 1.626807 | 1.594334 | 1.594365 | 0.032473 | 0.000031 | 0.032442 | 0.032473 | -56.707938 | 0.000799 | 0.000753 | 0.000753 | -57.069626 | 0.006877 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6056150739104535, 0.0, -0.0024846447392679], [-0.0002447982071779, 5.159499025722335, -2.9706376241556267], [0.0, 0.0, 5.95708585]], "pbc": [true, true, true], "a": 3.60561593, "b": 5.95358028, "c": 5.95708585, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6056150739104535,0.0,-0.002484644739267906],[-0.000244798207177877,5.159499025722335,-2.9706376241556267],[0.0,0.0,5.95708585]],"pbc":[true,true,true],"a":3.60561593,"b":5.95358028,"c":5.95708585,"alpha":119.93165337,"beta":9... | 0.000768 | 0.000799 | [
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cd-251023-0d7ef8c9b7384d91bf1b4558bc034497 | Cs1 Li1 Se1 O4 | Cs1 Li1 Se1 O4 | Pm | 6 | 0.003737 | 2025-11-24 01:26:25 | 1,064 | 1.652 | 1.672155 | 1.646239 | 0.020156 | 0.025916 | 0.005761 | 0.025916 | -35.946616 | 0.001604 | 0.001615 | 0.00161 | -35.9702 | 0.010904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.458403488656386, 0.0, -0.0045319166618676], [-2.4941323594936198, 4.557596908295923, 0.0297864251638416], [0.0, 0.0, 5.80063451]], "pbc": [true, true, true], "a": 5.4584053699999995, "b": 5.19550508, "c": 5.80063451, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.458403488656386,0.0,-0.004531916661867584],[-2.4941323594936198,4.557596908295923,0.02978642516384161],[0.0,0.0,5.80063451]],"pbc":[true,true,true],"a":5.4584053699999995,"b":5.19550508,"c":5.80063451,"alpha":89.6715149400000... | 0.00161 | 0.001615 | [
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cd-251023-d9658a5f8cc64f27a7254101e9824c33 | Li2 Ta2 N4 | Li2 Ta2 N4 | Pmmn | 59 | 0.000691 | 2025-11-24 03:36:12 | 1,064 | 3.569621 | 3.730629 | 2.845184 | 0.161008 | 0.885445 | 0.724436 | 0.885445 | -69.416893 | 0.029863 | 0.083619 | 0.013198 | -69.542 | 0.006516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.118692533924294, 0.0, -0.0043659970586802], [-1.26936493779e-05, 4.092537525335046, -0.0001949919923227], [0.0, 0.0, 6.64288285]], "pbc": [true, true, true], "a": 3.11869559, "b": 4.09253753, "c": 6.64288285, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.118692533924294,0.0,-0.004365997058680212],[-0.000012693649377883411,4.092537525335046,-0.0001949919923227147],[0.0,0.0,6.64288285]],"pbc":[true,true,true],"a":3.11869559,"b":4.09253753,"c":6.64288285,"alpha":90.0027299,"beta... | 0.042226 | 0.083619 | [
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0.067... | 6 | 6 | 0.910872 | 0.164329 | 0.918444 | 0.161353 | crystal-diffusers | test_08-25_11-04/epoch=29-step=0480.ckpt |
cd-251023-aba5903516254d9d8340ddcf94a0a8e3 | Rb4 Mo4 N8 | Rb4 Mo4 N8 | I4_1md | 109 | 0.000837 | 2025-11-24 10:09:07 | 1,064 | 2.490678 | 2.490817 | 1.817208 | 0.000139 | 0.673608 | 0.673469 | 0.673608 | -119.923144 | 2.136065 | 2.136368 | 2.822241 | -120.103058 | 0.013859 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.180935641430554, 0.0, 0.0010463670972236], [-0.0034797242769286, 6.180792430728894, -0.0016852382104848], [0.0, 0.0, 8.73112801]], "pbc": [true, true, true], "a": 6.18093573, "b": 6.180793640000001, "c": 8.73112801, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.180935641430554,0.0,0.0010463670972236032],[-0.0034797242769285786,6.180792430728894,-0.001685238210484792],[0.0,0.0,8.73112801]],"pbc":[true,true,true],"a":6.18093573,"b":6.180793640000001,"c":8.73112801,"alpha":90.01562211,... | 2.364891 | 2.822241 | [
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0.076644... | 6 | 6 | 0.542526 | 1.408065 | 0.540909 | 1.413838 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-02422d7df22f43209d5fb69bcfc7770e | Rb2 As2 F8 | Rb2 As2 F8 | C2 | 5 | -0.000141 | 2025-11-23 23:47:39 | 1,064 | 1.54065 | 1.608043 | 1.513771 | 0.067393 | 0.094272 | 0.026879 | 0.094272 | -54.715744 | 0.001363 | 0.001492 | 0.00109 | -55.442223 | 0.009148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.735512028887136, 0.0, 0.0494203400560094], [-2.3081329660846985, 6.2262571764479375, -1.4583696908502484], [0.0, 0.0, 8.20920809]], "pbc": [true, true, true], "a": 4.7357699, "b": 6.79857326, "c": 8.20920809, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.735512028887136,0.0,0.04942034005600944],[-2.3081329660846985,6.2262571764479375,-1.4583696908502484],[0.0,0.0,8.20920809]],"pbc":[true,true,true],"a":4.7357699,"b":6.79857326,"c":8.20920809,"alpha":102.38684847,"beta":89.402... | 0.001315 | 0.001492 | [
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cd-251023-260382ccfe964718956995a0326b9b68 | Rb1 Te2 S1 | Rb2 Te4 S2 | Amm2 | 38 | 0.005632 | 2025-11-24 03:25:28 | 1,064 | 2.256591 | 2.25201 | 2.653043 | 0.004582 | 0.401034 | 0.396452 | 0.401034 | -13.247227 | 0.116636 | 0.109302 | 0.066622 | -13.287977 | 0.017413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582925833819632, 0.0, 0.0019056050578827], [0.0032095625483582, 4.248694206276904, -1.3491983164169568], [0.0, 0.0, 7.43748395]], "pbc": [true, true, true], "a": 4.582926229999999, "b": 4.45777398, "c": 7.43748395, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.582925833819632,0.0,0.0019056050578827252],[0.0032095625483581688,4.248694206276904,-1.3491983164169568],[0.0,0.0,7.43748395]],"pbc":[true,true,true],"a":4.582926229999999,"b":4.45777398,"c":7.43748395,"alpha":107.61755302000... | 0.09752 | 0.116636 | [
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0.0349... | 6 | 6 | 1.977557 | 0.550788 | 2.008175 | 0.538754 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-adb6b75def5f4013b92fb2f089afc6e7 | K2 P2 N2 O2 F2 | K4 P4 N4 O4 F4 | Cc | 9 | null | 2025-11-24 01:07:45 | 1,064 | 1.65777 | 1.594679 | 1.617869 | 0.063091 | 0.02319 | 0.039901 | 0.063091 | -61.483996 | 0.001357 | 0.000941 | 0.001051 | -61.785408 | 0.020242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819561865506778, 0.0, 0.017487061557666], [0.0030748308697328, 5.069167472481517, -2.243085760895049], [0.0, 0.0, 6.79831355]], "pbc": [true, true, true], "a": 4.81959359, "b": 5.54327539, "c": 6.79831355, "alpha": 11... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.819561865506778,0.0,0.01748706155766598],[0.00307483086973284,5.069167472481517,-2.243085760895049],[0.0,0.0,6.79831355]],"pbc":[true,true,true],"a":4.81959359,"b":5.54327539,"c":6.79831355,"alpha":113.86918913,"beta":89.7921... | 0.001116 | 0.001357 | [
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cd-251023-4e32559936394518aad148c7c3fc1530 | K4 S8 | K4 S8 | P2_1 | 4 | -0.001785 | 2025-11-24 08:43:49 | 1,064 | 2.054146 | 2.114382 | 2.112233 | 0.060236 | 0.002149 | 0.058087 | 0.060236 | -45.280491 | 0.01071 | 0.01057 | 0.011268 | -45.419056 | 0.096851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.113707342803759, 0.0, 0.0106621180016149], [-0.6396058806816349, 6.379510693185196, -0.0501651821565821], [0.0, 0.0, 9.74784234]], "pbc": [true, true, true], "a": 6.113716639999999, "b": 6.41169002, "c": 9.74784234, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.113707342803759,0.0,0.010662118001614896],[-0.6396058806816349,6.379510693185196,-0.05016518215658208],[0.0,0.0,9.74784234]],"pbc":[true,true,true],"a":6.113716639999999,"b":6.41169002,"c":9.74784234,"alpha":90.44828782,"beta... | 0.010849 | 0.011268 | [
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-0... | 6 | 6 | 0.327388 | -0.010244 | 0.326951 | -0.009789 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-45735c3fcc74481aafe75d744adeeecd | Na4 Cl4 | Na4 Cl4 | Fm-3m | 225 | 0.000023 | 2025-11-24 04:26:59 | 1,064 | 1.634993 | 1.634901 | 1.634993 | 0.000092 | 0.000092 | 0 | 0.000092 | -27.251726 | 0.001468 | 0.001468 | 0.001468 | -27.073923 | 0.001869 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.698404840845764, 0.0, -0.0008210782987849], [-0.0009008454521238, 5.698319607974472, -0.0009597174555232], [0.0, 0.0, 5.69854969]], "pbc": [true, true, true], "a": 5.6984049, "b": 5.69831976, "c": 5.69854969, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.698404840845764,0.0,-0.0008210782987848715],[-0.000900845452123846,5.698319607974472,-0.0009597174555231613],[0.0,0.0,5.69854969]],"pbc":[true,true,true],"a":5.6984049,"b":5.69831976,"c":5.69854969,"alpha":90.00964982000002,"... | 0.001468 | 0.001468 | [
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cd-251023-886a1a122a5c4fc690dae9dc0a2fc6d6 | Cs2 P2 O4 F4 | Cs2 P2 O4 F4 | P2_1/m | 11 | 0.000677 | 2025-11-24 01:03:27 | 1,064 | 1.469252 | 1.524894 | 1.482667 | 0.055642 | 0.042227 | 0.013415 | 0.055642 | -69.757472 | 0.000613 | 0.000787 | 0.000641 | -70.108467 | 0.019125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.704673239212084, 0.0, -1.7257522285028013], [0.0014962747817874, 6.575675701635509, 0.0131046635470349], [0.0, 0.0, 8.3766253]], "pbc": [true, true, true], "a": 5.01120455, "b": 6.57568893, "c": 8.3766253, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.704673239212084,0.0,-1.7257522285028013],[0.0014962747817873993,6.575675701635509,0.013104663547034932],[0.0,0.0,8.3766253]],"pbc":[true,true,true],"a":5.01120455,"b":6.57568893,"c":8.3766253,"alpha":89.88581540000001,"beta":... | 0.00068 | 0.000787 | [
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cd-251023-bb835e264f2243009d092a062042656f | K1 I3 O8 | K1 I3 O8 | P1 | 1 | -0.000345 | 2025-11-24 02:31:53 | 1,064 | 2.091256 | 2.199175 | 2.158023 | 0.107919 | 0.041152 | 0.066767 | 0.107919 | -51.777841 | 0.007244 | 0.008503 | 0.007993 | -51.921211 | 0.022051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514946886037396, 0.0, 0.6080706047959065], [-0.7297087984769901, 6.197706257470507, -0.1356608728861518], [0.0, 0.0, 8.11006084]], "pbc": [true, true, true], "a": 4.55571018, "b": 6.241990200000001, "c": 8.11006084, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.514946886037396,0.0,0.6080706047959065],[-0.7297087984769901,6.197706257470507,-0.13566087288615175],[0.0,0.0,8.11006084]],"pbc":[true,true,true],"a":4.55571018,"b":6.241990200000001,"c":8.11006084,"alpha":91.24534119000002,"... | 0.007914 | 0.008503 | [
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cd-251023-abbf1932961d4d219062446bebc232e8 | K7 O8 | K7 O8 | P-1 | 2 | -0.000513 | 2025-11-24 02:50:32 | 1,064 | 1.547481 | 1.452286 | 1.539248 | 0.095195 | 0.086962 | 0.008233 | 0.095195 | -62.223415 | 0.019936 | 0.035117 | 0.019587 | -62.976685 | 0.016579 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.73695144177057, 0.0, -0.0646497493778938], [1.4057923222463486, 7.401949553128729, -0.9967276821860369], [0.0, 0.0, 8.36701111]], "pbc": [true, true, true], "a": 4.73739259, "b": 7.599906270000001, "c": 8.36701111, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.73695144177057,0.0,-0.06464974937789382],[1.4057923222463486,7.401949553128729,-0.9967276821860369],[0.0,0.0,8.36701111]],"pbc":[true,true,true],"a":4.73739259,"b":7.599906270000001,"c":8.36701111,"alpha":97.53605127,"beta":9... | 0.02488 | 0.035117 | [
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cd-251023-4c8198e28b4a4cb8995a6e7fee40bb6a | K1 Sn2 Bi1 Se4 | K1 Sn2 Bi1 Se4 | Pm | 6 | 0.00072 | 2025-11-24 09:15:24 | 1,064 | 4.355161 | 3.873879 | 4.149483 | 0.481282 | 0.275605 | 0.205677 | 0.481282 | -31.494472 | 0.192679 | 0.582698 | 0.550466 | -31.783043 | 0.009464 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293007757876863, 0.0, 0.0118816074126077], [-0.0159055070334735, 7.40573421650145, -2.447474158567485], [0.0, 0.0, 7.66670517]], "pbc": [true, true, true], "a": 4.2930242, "b": 7.79969756, "c": 7.66670517, "alpha": 10... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.293007757876863,0.0,0.011881607412607737],[-0.015905507033473508,7.40573421650145,-2.447474158567485],[0.0,0.0,7.66670517]],"pbc":[true,true,true],"a":4.2930242,"b":7.79969756,"c":7.66670517,"alpha":108.28783728,"beta":89.841... | 0.441948 | 0.582698 | [
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0.0652691744... | 6 | 6 | 0.44529 | 0.341806 | 0.446984 | 0.343724 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b8967880db10495da99753213de1116c | K2 P2 O4 F4 | K2 P2 O4 F4 | P2_1/m | 11 | 0.000052 | 2025-11-24 01:02:30 | 1,064 | 1.431293 | 1.490772 | 1.441215 | 0.059479 | 0.049557 | 0.009922 | 0.059479 | -69.95596 | 0.000524 | 0.000738 | 0.000555 | -70.416779 | 0.014668 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6640932073099615, 0.0, 0.2192774112533742], [0.0128591977367319, 5.9610148191249595, 0.0127338279650026], [0.0, 0.0, 7.75544222]], "pbc": [true, true, true], "a": 4.66924491, "b": 5.961042290000001, "c": 7.75544222, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6640932073099615,0.0,0.21927741125337422],[0.01285919773673187,5.9610148191249595,0.012733827965002581],[0.0,0.0,7.75544222]],"pbc":[true,true,true],"a":4.66924491,"b":5.961042290000001,"c":7.75544222,"alpha":89.8776061099999... | 0.000606 | 0.000738 | [
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cd-251023-3a7c004a52934ce8b8daa48c0268f41e | K1 Tl1 O1 | K1 Tl1 O1 | P3m1 | 156 | 0.022311 | 2025-11-24 08:57:01 | 1,064 | 2.588042 | 2.583207 | 2.466695 | 0.004836 | 0.116512 | 0.121347 | 0.121347 | -11.082136 | 0.025753 | 0.025627 | 0.032919 | -11.135883 | 0.005098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.743919427381244, 0.0, 0.0453905198778274], [-1.8868159830091336, 3.2602260575359505, -0.0277932817636627], [0.0, 0.0, 6.10261247]], "pbc": [true, true, true], "a": 3.74419457, "b": 3.76695115, "c": 6.10261247, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.743919427381244,0.0,0.04539051987782741],[-1.8868159830091336,3.2602260575359505,-0.027793281763662653],[0.0,0.0,6.10261247]],"pbc":[true,true,true],"a":3.74419457,"b":3.76695115,"c":6.10261247,"alpha":90.42274299000002,"beta... | 0.0281 | 0.032919 | [
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cd-251023-d25228cd504c418ba1a06217a609bf9c | Cs3 | Cs3 | R-3m | 166 | 0 | 2025-11-24 05:45:20 | 1,064 | 1.461385 | 1.483183 | 1.432722 | 0.021798 | 0.050462 | 0.028663 | 0.050462 | -2.555172 | 0.800029 | 0.795822 | 0.648067 | -2.524982 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.515586942527036, 0.0, 0.1135110321677358], [-2.7127298775329685, 4.814562455294667, -0.138202878566857], [0.0, 0.0, 13.15191873]], "pbc": [true, true, true], "a": 5.51675485, "b": 5.527930450000001, "c": 13.15191873, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.515586942527036,0.0,0.11351103216773575],[-2.7127298775329685,4.814562455294667,-0.138202878566857],[0.0,0.0,13.15191873]],"pbc":[true,true,true],"a":5.51675485,"b":5.527930450000001,"c":13.15191873,"alpha":91.43259161000002,... | 0.747973 | 0.800029 | [
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cd-251023-fef5d64d619c4953871b7fa2bd876576 | Cs4 P2 O6 F2 | Cs4 P2 O6 F2 | Pmn2_1 | 31 | 0.001932 | 2025-11-24 00:42:14 | 1,064 | 1.53987 | 1.530294 | 1.542628 | 0.009576 | 0.012334 | 0.002758 | 0.012334 | -80.813778 | 0.000909 | 0.000882 | 0.00094 | -81.073807 | 0.008013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.434976845665628, 0.0, -0.0321564039958006], [-0.005378060125025, 6.068335962453821, 0.0282518233721562], [0.0, 0.0, 9.42430626]], "pbc": [true, true, true], "a": 6.435057189999999, "b": 6.068404110000001, "c": 9.42430... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.434976845665628,0.0,-0.032156403995800636],[-0.005378060125024992,6.068335962453821,0.028251823372156176],[0.0,0.0,9.42430626]],"pbc":[true,true,true],"a":6.435057189999999,"b":6.068404110000001,"c":9.42430626,"alpha":89.7332... | 0.00091 | 0.00094 | [
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-0.... | 8 | 8 | 0.020621 | 0.00508 | 0.02029 | 0.005141 | crystal-diffusers | test_08-25_11-04/epoch=254-step=4080.ckpt |
cd-251023-944cdc1287cc4255af4b9a6b8c682335 | Cd1 S2 O7 | Cd2 S4 O14 | C2 | 5 | 0.000894 | 2025-11-24 00:06:43 | 1,064 | 1.704671 | 1.713039 | 1.70379 | 0.008368 | 0.009248 | 0.00088 | 0.009248 | -56.34926 | 0.001408 | 0.001489 | 0.001379 | -56.589012 | 0.009825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4445965704128865, 0.0, -1.210084697574651], [-0.7139567657418961, 4.797057455695003, -0.5780075546693758], [0.0, 0.0, 5.58548782]], "pbc": [true, true, true], "a": 5.57744895, "b": 4.88421818, "c": 5.58548782, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.4445965704128865,0.0,-1.210084697574651],[-0.7139567657418961,4.797057455695003,-0.5780075546693758],[0.0,0.0,5.58548782]],"pbc":[true,true,true],"a":5.57744895,"b":4.88421818,"c":5.58548782,"alpha":96.79641733000001,"beta":1... | 0.001425 | 0.001489 | [
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cd-251023-85894306aa044406a463b69232b58e13 | K4 P2 O6 F2 | K4 P2 O6 F2 | P2_1 | 4 | 0.000565 | 2025-11-24 00:21:37 | 1,064 | 1.536034 | 1.532841 | 1.512812 | 0.003193 | 0.020029 | 0.023222 | 0.023222 | -82.03634 | 0.000814 | 0.000783 | 0.000727 | -82.418045 | 0.012057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0750196590539325, 0.0, 0.0013983923139644], [2.9563011189709205, 5.084598299824093, -0.0089018960112472], [0.0, 0.0, 8.00988489]], "pbc": [true, true, true], "a": 6.075019819999999, "b": 5.881575930000001, "c": 8.0098... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.0750196590539325,0.0,0.0013983923139643637],[2.9563011189709205,5.084598299824093,-0.008901896011247178],[0.0,0.0,8.00988489]],"pbc":[true,true,true],"a":6.075019819999999,"b":5.881575930000001,"c":8.00988489,"alpha":90.08671... | 0.000775 | 0.000814 | [
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cd-251023-92ee5daffd9a4010a91496ffb71d83b3 | Cs4 | Cs4 | Fm-3m | 225 | 0 | 2025-11-24 05:14:13 | 1,064 | 1.305293 | 1.371935 | 1.572736 | 0.066642 | 0.200801 | 0.267443 | 0.267443 | -3.413058 | 0.790436 | 0.852118 | 0.709083 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.184146426911958, 0.0, -3.2490515274144847], [-1.4850872231186159, 6.998596846587445, -3.217286318841425], [0.0, 0.0, 9.58675753]], "pbc": [true, true, true], "a": 7.88468742, "b": 7.84453779, "c": 9.58675753, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.184146426911958,0.0,-3.2490515274144847],[-1.4850872231186159,6.998596846587445,-3.217286318841425],[0.0,0.0,9.58675753]],"pbc":[true,true,true],"a":7.88468742,"b":7.84453779,"c":9.58675753,"alpha":114.21304979,"beta":114.335... | 0.783879 | 0.852118 | [
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cd-251023-8099e12757684295b075cf317087cdff | La3 Mo3 N8 | La3 Mo3 N8 | P4/mmm | 123 | -0.000276 | 2025-11-24 09:05:19 | 1,064 | 4.636151 | 4.500123 | 3.671163 | 0.136028 | 0.82896 | 0.964988 | 0.964988 | -127.081924 | 0.86643 | 1.332708 | 1.627618 | -126.939552 | 0.010175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9941493364771814, 0.0, -0.0006538778671631], [-0.0003354094916204, 4.020715428406041, 0.002943718567758], [0.0, 0.0, 11.9551898]], "pbc": [true, true, true], "a": 3.99414939, "b": 4.02071652, "c": 11.9551898, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9941493364771814,0.0,-0.000653877867163113],[-0.00033540949162044574,4.020715428406041,0.0029437185677580174],[0.0,0.0,11.9551898]],"pbc":[true,true,true],"a":3.99414939,"b":4.02071652,"c":11.9551898,"alpha":89.95805159,"beta... | 1.275585 | 1.627618 | [
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cd-251023-46829c9847004a089199668313af370e | La4 Mo2 S2 N6 | La4 Mo2 S2 N6 | I4mm | 107 | 0.0005 | 2025-11-24 05:38:22 | 1,064 | 2.904206 | 2.904089 | 3.330511 | 0.000117 | 0.426422 | 0.426305 | 0.426422 | -117.493807 | 0.191343 | 0.191403 | 0.074868 | -118.041275 | 0.011921 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.056982131108289, 0.0, -0.0015042996548846], [1.17559955716e-05, 4.056904153749885, -0.0050202977437588], [0.0, 0.0, 14.44339059]], "pbc": [true, true, true], "a": 4.05698241, "b": 4.056907260000001, "c": 14.44339059, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.056982131108289,0.0,-0.0015042996548846484],[0.000011755995571558206,4.056904153749885,-0.005020297743758794],[0.0,0.0,14.44339059]],"pbc":[true,true,true],"a":4.05698241,"b":4.056907260000001,"c":14.44339059,"alpha":90.07090... | 0.152538 | 0.191403 | [
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0.101687... | 6 | 6 | 0.396734 | 0.233918 | 0.384164 | 0.227077 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-f2b4b323dfb74378a9dadd3eb0657eb4 | Cs1 Rb3 S2 O8 | Cs1 Rb3 S2 O8 | P3m1 | 156 | 0.001844 | 2025-11-23 23:50:08 | 1,064 | 1.601219 | 1.600969 | 1.605397 | 0.00025 | 0.004429 | 0.004179 | 0.004429 | -77.425795 | 0.000874 | 0.000874 | 0.000903 | -77.558792 | 0.005833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.259541542351806, 0.0, 0.027077974148706], [-3.1184335160917747, 5.428696903705579, -0.0199171296171704], [0.0, 0.0, 8.21193395]], "pbc": [true, true, true], "a": 6.259600110000001, "b": 6.2606528699999995, "c": 8.2119... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.259541542351806,0.0,0.02707797414870596],[-3.1184335160917747,5.428696903705579,-0.019917129617170393],[0.0,0.0,8.21193395]],"pbc":[true,true,true],"a":6.259600110000001,"b":6.2606528699999995,"c":8.21193395,"alpha":90.182276... | 0.000884 | 0.000903 | [
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cd-251023-5bdb10469ebb42539c7e65649f3db4c5 | K2 Cd2 P2 | K2 Cd2 P2 | P4/nmm | 129 | -0 | 2025-11-24 05:10:07 | 1,064 | 3.624776 | 3.624647 | 2.84549 | 0.000129 | 0.779156 | 0.779286 | 0.779286 | -16.487026 | 0.252788 | 0.252714 | 0.381727 | -16.910463 | 0.003147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.508444610986523, 0.0, 0.0151274716057393], [0.0013884964349281, 4.508518115092209, 0.006808634509452], [0.0, 0.0, 7.83819448]], "pbc": [true, true, true], "a": 4.50846999, "b": 4.50852347, "c": 7.83819448, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.508444610986523,0.0,0.015127471605739302],[0.0013884964349281334,4.508518115092209,0.00680863450945198],[0.0,0.0,7.83819448]],"pbc":[true,true,true],"a":4.50846999,"b":4.50852347,"c":7.83819448,"alpha":89.91347363,"beta":89.8... | 0.295743 | 0.381727 | [
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0.003901044... | 6 | 6 | 0.429271 | 0.418891 | 0.42932 | 0.419767 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-7e31c1e390b64453ba3c225dd6c1e6ca | Ca2 N4 O12 | Ca2 N4 O12 | P-1 | 2 | 0.003759 | 2025-11-24 01:55:19 | 1,064 | 1.37757 | 1.739054 | 1.753457 | 0.361484 | 0.014403 | 0.375887 | 0.375887 | -114.121628 | 0.000581 | 0.003163 | 0.003422 | -114.504639 | 0.029222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.839067263951953, 0.0, -0.0284177217245894], [0.0235992657582746, 8.682016320990122, 0.2966940702987866], [0.0, 0.0, 9.08624362]], "pbc": [true, true, true], "a": 3.8391724399999996, "b": 8.687116420000002, "c": 9.0862... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.839067263951953,0.0,-0.02841772172458941],[0.023599265758274635,8.682016320990122,0.2966940702987866],[0.0,0.0,9.08624362]],"pbc":[true,true,true],"a":3.8391724399999996,"b":8.687116420000002,"c":9.08624362,"alpha":88.0427769... | 0.002388 | 0.003422 | [
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cd-251023-9189052c8f3144c5bc109c20494b48ab | Rb4 Xe1 I3 | Rb4 Xe1 I3 | Pmm2 | 25 | null | 2025-11-24 10:18:30 | 1,064 | 1.737886 | 0.856531 | 1.198802 | 0.881355 | 0.342271 | 0.539084 | 0.881355 | -16.334441 | 0.049485 | 0.974395 | 0.38772 | -18.154778 | 0.01758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.955682902147018, 0.0, 0.0045707446232571], [0.0197729859211681, 8.8488765056383, 0.0028927559706015], [0.0, 0.0, 10.12189538]], "pbc": [true, true, true], "a": 4.95568501, "b": 8.848899069999998, "c": 10.12189538, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.955682902147018,0.0,0.004570744623257134],[0.01977298592116814,8.8488765056383,0.0028927559706014906],[0.0,0.0,10.12189538]],"pbc":[true,true,true],"a":4.95568501,"b":8.848899069999998,"c":10.12189538,"alpha":89.98126968,"bet... | 0.470534 | 0.974395 | [
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-0.0302496... | 6 | 6 | 0.770545 | 0.22831 | 0.770612 | 0.228832 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-2d44485e1c614d8c83957efc35db8b62 | Cs7 F8 | Cs14 F16 | Cmmm | 65 | -0.003512 | 2025-11-24 01:13:38 | 1,064 | 1.466711 | 1.275242 | 1.310813 | 0.191469 | 0.035571 | 0.155899 | 0.191469 | -57.512951 | 0.006477 | 0.04407 | 0.036466 | -59.212727 | 0.02059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.134252268775159, 0.0, 0.0086091132457688], [0.0036554038342478, 7.867207227502702, -5.831948622429058], [0.0, 0.0, 9.79921957]], "pbc": [true, true, true], "a": 6.134258310000001, "b": 9.79308877, "c": 9.79921957, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.134252268775159,0.0,0.008609113245768792],[0.0036554038342478316,7.867207227502702,-5.831948622429058],[0.0,0.0,9.79921957]],"pbc":[true,true,true],"a":6.134258310000001,"b":9.79308877,"c":9.79921957,"alpha":126.5494804500000... | 0.029004 | 0.04407 | [
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cd-251023-7ddcbb1b0e2e4d2dbf6f20eb32c2f7be | K5 Tl3 O4 | K5 Tl3 O4 | Pm | 6 | 0.001787 | 2025-11-24 04:27:43 | 1,064 | 2.393504 | 2.438595 | 2.370639 | 0.045091 | 0.067956 | 0.022865 | 0.067956 | -43.501632 | 0.02371 | 0.032334 | 0.03208 | -44.061878 | 0.022705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.864293698205981, 0.0, 0.0007950800154816], [-0.0091431050935327, 6.936652806659874, 0.0688932873930307], [0.0, 0.0, 11.71335496]], "pbc": [true, true, true], "a": 3.86429378, "b": 6.937000939999999, "c": 11.71335496, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.864293698205981,0.0,0.0007950800154815986],[-0.009143105093532701,6.936652806659874,0.06889328739303067],[0.0,0.0,11.71335496]],"pbc":[true,true,true],"a":3.86429378,"b":6.937000939999999,"c":11.71335496,"alpha":89.43097031,"... | 0.029375 | 0.032334 | [
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cd-251023-00f107743642473cadf5657d57160ace | K2 Rb4 P2 O8 | K2 Rb4 P2 O8 | P1 | 1 | 0.001506 | 2025-11-24 01:31:50 | 1,064 | 1.620957 | 1.62733 | 1.623484 | 0.006373 | 0.003845 | 0.002527 | 0.006373 | -90.663151 | 0.001141 | 0.001168 | 0.001109 | -90.861694 | 0.013611 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.037315990899356, 0.0, -0.0136492106053222], [0.0714597875231315, 6.247308382737697, 0.0195011153189518], [0.0, 0.0, 8.20028063]], "pbc": [true, true, true], "a": 6.03733142, "b": 6.247747499999999, "c": 8.20028063, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.037315990899356,0.0,-0.01364921060532223],[0.0714597875231315,6.247308382737697,0.019501115318951833],[0.0,0.0,8.20028063]],"pbc":[true,true,true],"a":6.03733142,"b":6.247747499999999,"c":8.20028063,"alpha":89.8211622,"beta":... | 0.001139 | 0.001168 | [
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-0.... | 8 | 8 | -0.001323 | -0.0075 | -0.000798 | -0.007684 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-d820623ca5154567b390b747f481b458 | Ca1 I2 O6 | Ca1 I2 O6 | P3 | 143 | 0.001164 | 2025-11-24 02:34:53 | 1,064 | 1.802944 | 2.119488 | 2.119417 | 0.316543 | 0.000071 | 0.316473 | 0.316543 | -44.117725 | 0.002856 | 0.005284 | 0.005284 | -44.285278 | 0.009404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0142856831380005, 0.0, -0.0136123793138754], [-0.0263024676178572, 5.243978169444271, -3.050166727464965], [0.0, 0.0, 6.06906137]], "pbc": [true, true, true], "a": 5.01430416, "b": 6.06659014, "c": 6.06906137, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.0142856831380005,0.0,-0.013612379313875439],[-0.026302467617857223,5.243978169444271,-3.050166727464965],[0.0,0.0,6.06906137]],"pbc":[true,true,true],"a":5.01430416,"b":6.06659014,"c":6.06906137,"alpha":120.18416581,"beta":90... | 0.004475 | 0.005284 | [
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cd-251023-dafaea279cdc4797a0f38888548e5f79 | K1 Na2 W1 N3 | K1 Na2 W1 N3 | P1 | 1 | 0.010736 | 2025-11-24 09:02:29 | 1,064 | 2.345461 | 2.204419 | 2.371637 | 0.141042 | 0.167218 | 0.026177 | 0.167218 | -44.41957 | 0.013601 | 0.007916 | 0.012776 | -44.290474 | 0.01653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.341819328738919, 0.0, -0.9773109654582234], [-2.609565557580618, 5.6382244047399235, -3.792754665180854], [0.0, 0.0, 6.57345203]], "pbc": [true, true, true], "a": 3.48179453, "b": 7.27903804, "c": 6.57345203, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.341819328738919,0.0,-0.9773109654582234],[-2.609565557580618,5.6382244047399235,-3.792754665180854],[0.0,0.0,6.57345203]],"pbc":[true,true,true],"a":3.48179453,"b":7.27903804,"c":6.57345203,"alpha":121.4028195,"beta":106.3014... | 0.011431 | 0.013601 | [
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0.014071... | 6 | 6 | 0.259468 | 0.82458 | 0.264167 | 0.825767 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-75caf39959c845388ef04983edb9f955 | Cs1 Te5 As3 | Cs3 Te15 As9 | R3 | 146 | 0.000261 | 2025-11-24 06:50:16 | 1,064 | 5.466185 | 5.609919 | 3.971444 | 0.143735 | 1.638475 | 1.494741 | 1.638475 | -32.424989 | 0.91037 | 0.882606 | 0.298103 | -32.432434 | 0.018399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.516683433110288, 0.0, 2.6269660242768382], [2.717292099427568, 5.907690492819935, 2.638427506591272], [0.0, 0.0, 9.31532641]], "pbc": [true, true, true], "a": 7.02624462, "b": 7.01753397, "c": 9.31532641, "alpha": 67.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.516683433110288,0.0,2.6269660242768382],[2.717292099427568,5.907690492819935,2.638427506591272],[0.0,0.0,9.31532641]],"pbc":[true,true,true],"a":7.02624462,"b":7.01753397,"c":9.31532641,"alpha":67.91532376,"beta":68.044948610... | 0.697026 | 0.91037 | [
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cd-251023-37eec50f325349578ebd786a89d6ebb3 | Rb6 P2 O6 F4 | Rb6 P2 O6 F4 | P1 | 1 | 0.000782 | 2025-11-24 00:57:44 | 1,064 | 1.534438 | 1.526794 | 1.535806 | 0.007644 | 0.009012 | 0.001368 | 0.009012 | -97.351603 | 0.000815 | 0.000753 | 0.000814 | -97.916107 | 0.012222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.679702420885701, 0.0, -0.0284858229106028], [-0.0628369728340396, 6.933688963606781, -3.9979431304115933], [0.0, 0.0, 7.99911343]], "pbc": [true, true, true], "a": 6.67976316, "b": 8.00397029, "c": 7.99911343, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.679702420885701,0.0,-0.02848582291060281],[-0.06283697283403965,6.933688963606781,-3.9979431304115933],[0.0,0.0,7.99911343]],"pbc":[true,true,true],"a":6.67976316,"b":8.00397029,"c":7.99911343,"alpha":119.96659501000002,"beta... | 0.000794 | 0.000815 | [
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cd-251023-903b492307244f9886b2fc5fe44065bf | Na2 P2 O4 F4 | Na2 P2 O4 F4 | Pmn2_1 | 31 | 0.000163 | 2025-11-23 23:48:33 | 1,064 | 1.426289 | 1.428531 | 1.481452 | 0.002242 | 0.052921 | 0.055163 | 0.055163 | -69.808706 | 0.000561 | 0.000595 | 0.000743 | -70.081947 | 0.002604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.281833951328135, 0.0, -0.0071494157862774], [0.0252005334054911, 5.412714079212034, 0.0111026031077661], [0.0, 0.0, 6.55225023]], "pbc": [true, true, true], "a": 5.28183879, "b": 5.41278413, "c": 6.55225023, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.281833951328135,0.0,-0.0071494157862773515],[0.025200533405491072,5.412714079212034,0.011102603107766094],[0.0,0.0,6.55225023]],"pbc":[true,true,true],"a":5.28183879,"b":5.41278413,"c":6.55225023,"alpha":89.88247587,"beta":90... | 0.000633 | 0.000743 | [
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cd-251023-e36e456ad1104e7ea14692dd9921471d | Rb8 Cl7 | Rb32 Cl28 | Fmmm | 69 | -0.000035 | 2025-11-24 05:52:06 | 1,064 | 1.993728 | 1.837704 | 2.221546 | 0.156024 | 0.383842 | 0.227818 | 0.383842 | -47.120868 | 0.443115 | 0.144066 | 0.793074 | -47.849575 | 0.012035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.463728167555894, 0.0, 4.2456261127892265], [4.2382716864658425, 6.6782551660984115, 2.12634405574292], [0.0, 0.0, 10.58464289]], "pbc": [true, true, true], "a": 9.468898330000002, "b": 8.19044431, "c": 10.58464289, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.463728167555894,0.0,4.2456261127892265],[4.2382716864658425,6.6782551660984115,2.12634405574292],[0.0,0.0,10.58464289]],"pbc":[true,true,true],"a":9.468898330000002,"b":8.19044431,"c":10.58464289,"alpha":74.95291259,"beta":63... | 0.460085 | 0.793074 | [
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cd-251023-b88a25215018436caf6348dbada1cabd | Tl2 I4 O12 | Tl2 I4 O12 | P-1 | 2 | 0.001323 | 2025-11-24 02:10:19 | 1,064 | 2.3214 | 2.409696 | 2.468845 | 0.088297 | 0.059149 | 0.147445 | 0.147445 | -77.31316 | 0.048958 | 0.059468 | 0.042368 | -77.655952 | 0.048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.757872862797946, 0.0, 0.3278507764451777], [-0.0606112380901789, 6.640475973632133, 0.3795484739845341], [0.0, 0.0, 8.89334961]], "pbc": [true, true, true], "a": 5.76719915, "b": 6.65159018, "c": 8.89334961, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.757872862797946,0.0,0.3278507764451777],[-0.060611238090178925,6.640475973632133,0.37954847398453406],[0.0,0.0,8.89334961]],"pbc":[true,true,true],"a":5.76719915,"b":6.65159018,"c":8.89334961,"alpha":86.72885077,"beta":86.741... | 0.050265 | 0.059468 | [
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cd-251023-2111b94222b34154b16efe91b8ffe75d | Sr1 N2 O6 | Sr1 N2 O6 | P-3 | 147 | 0.006598 | 2025-11-24 03:02:52 | 1,064 | 1.739313 | 1.739198 | 1.355581 | 0.000115 | 0.383617 | 0.383732 | 0.383732 | -57.388874 | 0.003363 | 0.003335 | 0.000443 | -57.454708 | 0.028324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.55988240829197, 0.0, 0.0169219857012545], [-2.7683617636711464, 4.8038123922587825, 0.0010424396780744], [0.0, 0.0, 6.045107]], "pbc": [true, true, true], "a": 5.559908160000001, "b": 5.54440632, "c": 6.045107, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.55988240829197,0.0,0.016921985701254503],[-2.7683617636711464,4.8038123922587825,0.001042439678074351],[0.0,0.0,6.045107]],"pbc":[true,true,true],"a":5.559908160000001,"b":5.54440632,"c":6.045107,"alpha":89.98922744999999,"be... | 0.00238 | 0.003363 | [
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cd-251023-425176537f424771a3ebab8742a821c4 | Rb4 As2 S6 | Rb4 As2 S6 | Pm | 6 | 0.003178 | 2025-11-24 03:49:48 | 1,064 | 2.102585 | 2.121046 | 2.27686 | 0.01846 | 0.155815 | 0.174275 | 0.174275 | -47.058291 | 0.012865 | 0.028901 | 0.034543 | -47.098587 | 0.021092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.189418024473968, 0.0, 0.0760666892786384], [-0.0734559395362033, 7.042041195243159, -3.301011600748173], [0.0, 0.0, 9.51239298]], "pbc": [true, true, true], "a": 7.18982042, "b": 7.777687159999999, "c": 9.51239298, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.189418024473968,0.0,0.07606668927863836],[-0.07345593953620326,7.042041195243159,-3.301011600748173],[0.0,0.0,9.51239298]],"pbc":[true,true,true],"a":7.18982042,"b":7.777687159999999,"c":9.51239298,"alpha":115.11400251999999,... | 0.025436 | 0.034543 | [
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cd-251023-177e83d353b747c0840c79b034c38599 | Rb2 Ta2 S6 | Rb4 Ta4 S12 | Cmc2_1 | 36 | 0.000753 | 2025-11-24 03:14:15 | 1,064 | 3.14847 | 2.736858 | 2.683765 | 0.411611 | 0.053093 | 0.464704 | 0.464704 | -61.641601 | 0.062935 | 0.06924 | 0.037354 | -61.757042 | 0.053773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.126082456829469, 0.0, -0.0180641829832368], [-0.0109077215783248, 6.251966806895615, -3.7995894302169457], [0.0, 0.0, 7.30235379]], "pbc": [true, true, true], "a": 6.126109090000001, "b": 7.31601584, "c": 7.30235379, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.126082456829469,0.0,-0.01806418298323678],[-0.010907721578324795,6.251966806895615,-3.7995894302169457],[0.0,0.0,7.30235379]],"pbc":[true,true,true],"a":6.126109090000001,"b":7.31601584,"c":7.30235379,"alpha":121.288813040000... | 0.05651 | 0.06924 | [
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cd-251023-96fe821973554814a1092c038a31e69d | Sr1 Ce1 Ta2 N5 | Sr1 Ce1 Ta2 N5 | P4/mmm | 123 | -0.007227 | 2025-11-24 03:56:41 | 1,064 | 3.446405 | 3.46804 | 3.254709 | 0.021635 | 0.213331 | 0.191696 | 0.213331 | -84.796378 | 0.695203 | 0.68644 | 0.225458 | -84.820045 | 0.002781 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.02782688590818, 0.0, -0.0001815551925028], [6.23491237988e-05, 4.035105462892341, -0.0003662990672629], [0.0, 0.0, 7.85856941]], "pbc": [true, true, true], "a": 4.02782689, "b": 4.035105480000001, "c": 7.85856941, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.02782688590818,0.0,-0.00018155519250280527],[0.00006234912379878377,4.035105462892341,-0.0003662990672628922],[0.0,0.0,7.85856941]],"pbc":[true,true,true],"a":4.02782689,"b":4.035105480000001,"c":7.85856941,"alpha":90.0052012... | 0.5357 | 0.695203 | [
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0.1... | 6 | 6 | 0.462301 | 0.480912 | 0.466317 | 0.496802 | crystal-diffusers | test_08-25_11-04/epoch=14-step=0240.ckpt |
cd-251023-c18853a5b7004e82b44d4863c9252772 | Rb8 B2 S8 | Rb8 B2 S8 | P1 | 1 | 0.002394 | 2025-11-24 08:38:06 | 1,064 | 1.94847 | 1.970036 | 1.963122 | 0.021566 | 0.006914 | 0.014652 | 0.021566 | -71.037304 | 0.006056 | 0.006599 | 0.006979 | -71.45475 | 0.039657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.720711009074647, 0.0, 0.6300730595715905], [-0.5694183762786134, 6.707759397388888, -0.1084545385081297], [0.0, 0.0, 13.1729734]], "pbc": [true, true, true], "a": 6.750181369999999, "b": 6.73275841, "c": 13.1729734, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.720711009074647,0.0,0.6300730595715905],[-0.5694183762786134,6.707759397388888,-0.10845453850812968],[0.0,0.0,13.1729734]],"pbc":[true,true,true],"a":6.750181369999999,"b":6.73275841,"c":13.1729734,"alpha":90.92298813000001,"... | 0.006545 | 0.006979 | [
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cd-251023-29850cddefee4c5b93af45855b6bc949 | La2 C3 N6 | La2 C3 N6 | P-3m1 | 164 | 0.016426 | 2025-11-24 03:21:57 | 1,064 | 1.935049 | 1.93554 | 2.853889 | 0.000491 | 0.918349 | 0.918839 | 0.918839 | -94.069895 | 0.004057 | 0.004056 | 0.01349 | -94.258141 | 0.013615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.432320324247817, 0.0, 0.0038311422379532], [-2.215314248753737, 3.844595728095366, -0.0018798410631071], [0.0, 0.0, 10.35286936]], "pbc": [true, true, true], "a": 4.43232198, "b": 4.437176700000001, "c": 10.35286936, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.432320324247817,0.0,0.0038311422379532067],[-2.215314248753737,3.844595728095366,-0.0018798410631070753],[0.0,0.0,10.35286936]],"pbc":[true,true,true],"a":4.43232198,"b":4.437176700000001,"c":10.35286936,"alpha":90.0242737600... | 0.007201 | 0.01349 | [
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0.07397... | 6 | 6 | 0.59245 | 0.093981 | 0.593704 | 0.095606 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-77bddf6aa69341af9fee316fba75c62b | K6 Se1 O2 | K6 Se1 O2 | P4/mmm | 123 | -0.000006 | 2025-11-24 03:39:13 | 1,064 | 1.800372 | 1.794716 | 1.854367 | 0.005656 | 0.05965 | 0.053994 | 0.05965 | -28.94644 | 0.393752 | 0.391288 | 0.477468 | -29.481224 | 0.021896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.287974312892049, 0.0, -0.001742538096079], [-5.2772058187e-06, 5.28181570226914, -0.0022228155053747], [0.0, 0.0, 10.8177714]], "pbc": [true, true, true], "a": 5.287974599999999, "b": 5.28181617, "c": 10.8177714, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.287974312892049,0.0,-0.0017425380960789784],[-5.277205818741553e-6,5.28181570226914,-0.0022228155053746674],[0.0,0.0,10.8177714]],"pbc":[true,true,true],"a":5.287974599999999,"b":5.28181617,"c":10.8177714,"alpha":90.02411253,... | 0.420836 | 0.477468 | [
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cd-251023-42c8202c7523430cabf6a51a60d74692 | Rb3 C2 O6 | Rb6 C4 O12 | C2/m | 12 | 0.001526 | 2025-11-24 00:26:03 | 1,064 | 1.911301 | 1.914281 | 1.43018 | 0.00298 | 0.484102 | 0.481122 | 0.484102 | -68.544281 | 0.073981 | 0.076635 | 0.003741 | -68.85244 | 0.014504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.966743640003463, 0.0, 0.0641112335928327], [-2.9615355478727756, 5.181937146981917, -0.0850895730288936], [0.0, 0.0, 7.43468932]], "pbc": [true, true, true], "a": 5.967088060000001, "b": 5.969121010000001, "c": 7.4346... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.966743640003463,0.0,0.06411123359283268],[-2.9615355478727756,5.181937146981917,-0.08508957302889363],[0.0,0.0,7.43468932]],"pbc":[true,true,true],"a":5.967088060000001,"b":5.969121010000001,"c":7.43468932,"alpha":90.81677663... | 0.051452 | 0.076635 | [
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cd-251023-4ecbb430442c4246b228f93fb3b90d77 | Rb3 S1 O4 F1 | Rb9 S3 O12 F3 | R3m | 160 | 0.001381 | 2025-11-24 00:17:20 | 1,064 | 1.570446 | 1.570573 | 1.570573 | 0.000127 | 0 | 0.000127 | 0.000127 | -46.906847 | 0.000796 | 0.000796 | 0.000796 | -47.071144 | 0.008354 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.638287372153649, 0.0, 0.1582995724127472], [-0.1604579732734686, 5.636992176323499, 0.1781453388767469], [0.0, 0.0, 5.63683791]], "pbc": [true, true, true], "a": 5.640509130000001, "b": 5.64208856, "c": 5.63683791, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.638287372153649,0.0,0.1582995724127472],[-0.16045797327346856,5.636992176323499,0.17814533887674694],[0.0,0.0,5.63683791]],"pbc":[true,true,true],"a":5.640509130000001,"b":5.64208856,"c":5.63683791,"alpha":88.19062167,"beta":... | 0.000796 | 0.000796 | [
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cd-251023-fd42cf5b368e40fb96702563d4ca1683 | Cs2 Ti1 Se3 | Cs4 Ti2 Se6 | Amm2 | 38 | 0.011959 | 2025-11-24 04:01:09 | 1,064 | 2.3906 | 2.385292 | 2.47877 | 0.005308 | 0.093478 | 0.08817 | 0.093478 | -27.024448 | 0.027734 | 0.024861 | 0.033182 | -27.303467 | 0.007734 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347658230716127, 0.0, 0.0127445138572545], [0.002596022699217, 7.364596264473403, 3.112674789961727], [0.0, 0.0, 7.92341663]], "pbc": [true, true, true], "a": 4.34767691, "b": 7.99537549, "c": 7.92341663, "alpha": 67.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.347658230716127,0.0,0.012744513857254496],[0.002596022699216982,7.364596264473403,3.112674789961727],[0.0,0.0,7.92341663]],"pbc":[true,true,true],"a":4.34767691,"b":7.99537549,"c":7.92341663,"alpha":67.08846526999999,"beta":8... | 0.028592 | 0.033182 | [
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cd-251023-b7aaecb8e24b46ecbc1d3139aeba61df | Cs4 Te2 N2 | Cs4 Te2 N2 | P2/m | 10 | -0.000237 | 2025-11-24 03:54:46 | 1,064 | 2.45397 | 2.431524 | 2.517134 | 0.022446 | 0.08561 | 0.063165 | 0.08561 | -32.506919 | 0.101326 | 0.089491 | 0.122739 | -32.357769 | 0.042258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.392340226696666, 0.0, 0.0452948745015256], [-0.0292063373329214, 6.544584774125799, 0.0273810091210912], [0.0, 0.0, 8.58202212]], "pbc": [true, true, true], "a": 6.392500699999999, "b": 6.54470722, "c": 8.58202212, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.392340226696666,0.0,0.045294874501525646],[-0.02920633733292141,6.544584774125799,0.02738100912109125],[0.0,0.0,8.58202212]],"pbc":[true,true,true],"a":6.392500699999999,"b":6.54470722,"c":8.58202212,"alpha":89.76029167000002... | 0.104519 | 0.122739 | [
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cd-251023-c67da57d9ed04c3bae03602a53728cf5 | Tl2 P2 O4 F4 | Tl2 P2 O4 F4 | P-1 | 2 | -0.001077 | 2025-11-24 01:53:03 | 1,064 | 1.64186 | 1.594491 | 1.600438 | 0.047368 | 0.005947 | 0.041421 | 0.047368 | -68.112469 | 0.001979 | 0.001725 | 0.00175 | -68.622223 | 0.031951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.031668503851145, 0.0, 0.0316057801171086], [-0.0077332415213228, 5.015690061415452, -0.3038436386012842], [0.0, 0.0, 7.91208397]], "pbc": [true, true, true], "a": 6.03175131, "b": 5.0248908, "c": 7.91208397, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.031668503851145,0.0,0.031605780117108635],[-0.007733241521322756,5.015690061415452,-0.3038436386012842],[0.0,0.0,7.91208397]],"pbc":[true,true,true],"a":6.03175131,"b":5.0248908,"c":7.91208397,"alpha":93.46665931,"beta":89.69... | 0.001818 | 0.001979 | [
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cd-251023-fbf004e67eed4d899699ee6ce84bde00 | Cs2 O2 | Cs4 O4 | C2/m | 12 | -0.005231 | 2025-11-24 03:55:06 | 1,064 | 1.722001 | 1.800226 | 1.826079 | 0.078224 | 0.025853 | 0.104077 | 0.104077 | -15.603931 | 0.013734 | 0.070797 | 0.023739 | -15.739401 | 0.012638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319847929128885, 0.0, -0.0259381322866742], [-2.1637247075108834, 4.32363380586139, 0.2485274584768563], [0.0, 0.0, 7.38087727]], "pbc": [true, true, true], "a": 4.3199258, "b": 4.84120644, "c": 7.38087727, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.319847929128885,0.0,-0.025938132286674187],[-2.1637247075108834,4.32363380586139,0.2485274584768563],[0.0,0.0,7.38087727]],"pbc":[true,true,true],"a":4.3199258,"b":4.84120644,"c":7.38087727,"alpha":87.05737888000002,"beta":90... | 0.03609 | 0.070797 | [
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cd-251023-2484ad36581c4758b689bac92afb64fb | K6 O2 | K6 O2 | P-31m | 162 | -0.000716 | 2025-11-24 03:52:58 | 1,064 | 1.373311 | 0.463814 | 0.46601 | 0.909496 | 0.002195 | 0.907301 | 0.909496 | -22.496288 | 0.999191 | 1.88998 | 1.886548 | -22.876907 | 0.003932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.578029347066635, 0.0, -0.0827484210924103], [0.0158609625590812, 6.264021488743575, -3.619939747384421], [0.0, 0.0, 7.23477151]], "pbc": [true, true, true], "a": 7.57848112, "b": 7.2347896, "c": 7.23477151, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.578029347066635,0.0,-0.08274842109241026],[0.015860962559081225,6.264021488743575,-3.619939747384421],[0.0,0.0,7.23477151]],"pbc":[true,true,true],"a":7.57848112,"b":7.2347896,"c":7.23477151,"alpha":120.02327533000002,"beta":... | 1.591906 | 1.88998 | [
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-0.0827... | 6 | 6 | 0.375823 | 1.471562 | 0.376582 | 1.478528 | crystal-diffusers | test_08-25_11-04/epoch=154-step=2480.ckpt |
cd-251023-7af9992ce0094ad2ba2b7f8999fe6f97 | La1 H1 Br2 | La1 H1 Br2 | P-6m2 | 187 | 0.000005 | 2025-11-24 08:46:18 | 1,064 | 2.030006 | 2.03077 | 1.905731 | 0.000763 | 0.125038 | 0.124275 | 0.125038 | -18.053717 | 0.004975 | 0.004998 | 0.003542 | -18.070362 | 0.002412 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.136072534903483, 0.0, 0.0030097837891024], [-2.0663701848966047, 3.5829538632132616, 0.0171373344353411], [0.0, 0.0, 8.71536511]], "pbc": [true, true, true], "a": 4.13607363, "b": 4.13615012, "c": 8.71536511, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.136072534903483,0.0,0.003009783789102388],[-2.0663701848966047,3.5829538632132616,0.017137334435341132],[0.0,0.0,8.71536511]],"pbc":[true,true,true],"a":4.13607363,"b":4.13615012,"c":8.71536511,"alpha":89.76260539,"beta":89.9... | 0.004505 | 0.004998 | [
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-0.028... | 6 | 6 | 0.125104 | 0.141725 | 0.124803 | 0.141843 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2cfc1a1ebc4a4b6184da7a96aef54bcb | Cs5 Ga2 Bi3 | Cs5 Ga2 Bi3 | P1 | 1 | 0.002158 | 2025-11-24 05:05:27 | 1,064 | 3.642268 | 2.973905 | 3.17398 | 0.668363 | 0.200075 | 0.468288 | 0.668363 | -24.047762 | 1.357835 | 1.480612 | 1.032206 | -24.951567 | 0.044505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.59413075249184, 0.0, -0.2919987472488156], [0.3316006262841746, 7.77435300046318, 0.7060917257175682], [0.0, 0.0, 8.36937417]], "pbc": [true, true, true], "a": 7.59974244, "b": 7.81339165, "c": 8.36937417, "alpha": 84... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.59413075249184,0.0,-0.29199874724881564],[0.3316006262841746,7.77435300046318,0.7060917257175682],[0.0,0.0,8.36937417]],"pbc":[true,true,true],"a":7.59974244,"b":7.81339165,"c":8.36937417,"alpha":84.8151397,"beta":92.20197133... | 1.290218 | 1.480612 | [
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cd-251023-c04f48b7fa11456a904617eaae6eb4a2 | K5 I3 O10 | K5 I3 O10 | P1 | 1 | -0.000218 | 2025-11-24 02:38:40 | 1,064 | 2.034073 | 1.897926 | 1.872036 | 0.136147 | 0.02589 | 0.162037 | 0.162037 | -78.427689 | 0.007399 | 0.004874 | 0.004434 | -78.926338 | 0.053357 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.347486549679818, 0.0, 0.1545578212053001], [-0.0264484179136267, 7.454225958918664, -1.4927821600856641], [0.0, 0.0, 7.65809205]], "pbc": [true, true, true], "a": 6.34936797, "b": 7.602274840000001, "c": 7.65809205, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.347486549679818,0.0,0.1545578212053001],[-0.026448417913626662,7.454225958918664,-1.4927821600856641],[0.0,0.0,7.65809205]],"pbc":[true,true,true],"a":6.34936797,"b":7.602274840000001,"c":7.65809205,"alpha":101.32417791000002... | 0.005569 | 0.007399 | [
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-0.09094... | 7 | 7 | 0.113648 | -0.028553 | 0.116317 | -0.029225 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-2445b9c255f143b989f732364763d9b9 | K3 P1 O3 F2 | K9 P3 O9 F6 | R3m | 160 | 0.00068 | 2025-11-24 00:30:04 | 1,064 | 1.528333 | 1.527678 | 1.528333 | 0.000654 | 0.000654 | 0 | 0.000654 | -49.327543 | 0.00072 | 0.00072 | 0.00072 | -49.641857 | 0.003912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.384077897812599, 0.0, -0.1270931790373375], [0.1272863937209598, 5.386846517442007, 0.0998653023385897], [0.0, 0.0, 5.40096927]], "pbc": [true, true, true], "a": 5.38557773, "b": 5.38927549, "c": 5.40096927, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.384077897812599,0.0,-0.1270931790373375],[0.1272863937209598,5.386846517442007,0.09986530233858971],[0.0,0.0,5.40096927]],"pbc":[true,true,true],"a":5.38557773,"b":5.38927549,"c":5.40096927,"alpha":88.93822687999999,"beta":91... | 0.00072 | 0.00072 | [
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cd-251023-a2dd2ea52c264b7d89c1c4152e3ad927 | K4 P4 O12 | K4 P4 O12 | Pc | 7 | 0.000335 | 2025-11-24 00:32:33 | 1,064 | 1.541525 | 1.559359 | 1.581898 | 0.017834 | 0.022539 | 0.040372 | 0.040372 | -130.630501 | 0.000778 | 0.000834 | 0.000917 | -130.81575 | 0.023082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.538421013883087, 0.0, 0.0007746823697897], [0.0126465347191628, 6.412014360477347, -2.930737081260476], [0.0, 0.0, 11.72710231]], "pbc": [true, true, true], "a": 4.53842108, "b": 7.050057300000001, "c": 11.72710231, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.538421013883087,0.0,0.0007746823697896971],[0.012646534719162756,6.412014360477347,-2.930737081260476],[0.0,0.0,11.72710231]],"pbc":[true,true,true],"a":4.53842108,"b":7.050057300000001,"c":11.72710231,"alpha":114.56365909,"b... | 0.000843 | 0.000917 | [
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cd-251023-89e81b3963d1425199d0fdfd38236421 | K2 As2 O6 | K2 As2 O6 | P2_1 | 4 | 0.000825 | 2025-11-24 01:09:14 | 1,064 | 1.674726 | 1.703351 | 1.766439 | 0.028626 | 0.063088 | 0.091713 | 0.091713 | -56.330504 | 0.002388 | 0.00226 | 0.002463 | -56.439892 | 0.017155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.676374898350594, 0.0, 0.0149076264466301], [-0.0005169364895214, 6.684532274722332, -2.4118089307820147], [0.0, 0.0, 6.11895156]], "pbc": [true, true, true], "a": 4.676398660000001, "b": 7.10632073, "c": 6.11895156, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.676374898350594,0.0,0.01490762644663014],[-0.0005169364895214142,6.684532274722332,-2.4118089307820147],[0.0,0.0,6.11895156]],"pbc":[true,true,true],"a":4.676398660000001,"b":7.10632073,"c":6.11895156,"alpha":109.839668840000... | 0.00237 | 0.002463 | [
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cd-251023-794e6c4233bb491aafc167e10a0f1ab1 | Li3 P3 O8 F2 | Li3 P3 O8 F2 | P1 | 1 | 0.000986 | 2025-11-24 00:58:27 | 1,064 | 1.525648 | 1.514035 | 1.508576 | 0.011613 | 0.005459 | 0.017072 | 0.017072 | -102.695421 | 0.000754 | 0.000727 | 0.000696 | -102.816887 | 0.012393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.977683667167613, 0.0, -0.9385442846678624], [-2.4845816110902574, 6.638176532682809, -0.041653957079521], [0.0, 0.0, 6.88086234]], "pbc": [true, true, true], "a": 5.06539239, "b": 7.088037, "c": 6.88086234, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.977683667167613,0.0,-0.9385442846678624],[-2.4845816110902574,6.638176532682809,-0.04165395707952103],[0.0,0.0,6.88086234]],"pbc":[true,true,true],"a":5.06539239,"b":7.088037,"c":6.88086234,"alpha":90.33670953999999,"beta":10... | 0.000725 | 0.000754 | [
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cd-251023-39776d4fd66546dba23dfaa612c21338 | La6 Se9 | La6 Se9 | Pm | 6 | 0.003527 | 2025-11-24 06:35:40 | 1,064 | 2.540894 | 2.586715 | 2.660022 | 0.045821 | 0.073307 | 0.119127 | 0.119127 | -90.747986 | 0.030737 | 0.04353 | 0.050169 | -90.866585 | 0.021775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406934021824482, 0.0, -0.0045396449143812], [0.0042148552690817, 7.896257933299372, 0.4341082606695231], [0.0, 0.0, 12.78323604]], "pbc": [true, true, true], "a": 4.40693636, "b": 7.908182920000001, "c": 12.78323604, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.406934021824482,0.0,-0.004539644914381179],[0.004214855269081668,7.896257933299372,0.4341082606695231],[0.0,0.0,12.78323604]],"pbc":[true,true,true],"a":4.40693636,"b":7.908182920000001,"c":12.78323604,"alpha":86.853249369999... | 0.041479 | 0.050169 | [
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0.069615158... | 6 | 6 | 0.176589 | 0.057988 | 0.179912 | 0.066733 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2c355dd5b84e454f89ce6fce2a4982cc | Mg1 C1 O3 | Mg1 C1 O3 | P1 | 1 | 0.018681 | 2025-11-24 00:28:25 | 1,064 | 1.575183 | 1.683449 | 1.71336 | 0.108267 | 0.02991 | 0.138177 | 0.138177 | -35.340421 | 0.000921 | 0.001455 | 0.00143 | -35.310749 | 0.004283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1172897303690754, 0.0, -0.1071712504917786], [-0.699668342735453, 3.889980407398148, -2.3393451254615827], [0.0, 0.0, 4.74738135]], "pbc": [true, true, true], "a": 3.1191314400000003, "b": 4.59282255, "c": 4.74738135,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1172897303690754,0.0,-0.10717125049177856],[-0.699668342735453,3.889980407398148,-2.3393451254615827],[0.0,0.0,4.74738135]],"pbc":[true,true,true],"a":3.1191314400000003,"b":4.59282255,"c":4.74738135,"alpha":120.62041221,"bet... | 0.001269 | 0.001455 | [
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cd-251023-a2077b7893084b89a33014440d96e763 | Rb2 Hg1 S2 | Rb4 Hg2 S4 | I4/mmm | 139 | 0.000028 | 2025-11-24 05:32:05 | 1,064 | 1.843101 | 1.852059 | 2.306733 | 0.008958 | 0.454675 | 0.463633 | 0.463633 | -14.586918 | 0.004503 | 0.004643 | 0.010925 | -14.7645 | 0.003876 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.688590500189357, 0.0, 1.3555542292493947], [0.389280579569982, 4.675391445795271, -1.343390729831599], [0.0, 0.0, 8.88482545]], "pbc": [true, true, true], "a": 4.88061555, "b": 4.880115080000001, "c": 8.88482545, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.688590500189357,0.0,1.3555542292493947],[0.38928057956998197,4.675391445795271,-1.343390729831599],[0.0,0.0,8.88482545]],"pbc":[true,true,true],"a":4.88061555,"b":4.880115080000001,"c":8.88482545,"alpha":105.97861127,"beta":7... | 0.00669 | 0.010925 | [
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cd-251023-e7175763e1b84ca284e5e52b31b24e80 | Cs3 | Cs3 | P1 | 1 | 0 | 2025-11-24 04:11:58 | 1,064 | 1.731382 | 1.794712 | 1.541934 | 0.06333 | 0.252779 | 0.189448 | 0.252779 | -2.529154 | 0.765169 | 0.614973 | 1.000529 | -2.524982 | 0.000078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3018628165253885, 0.0, -1.1893847467297562], [-1.968797182914793, 4.792625080659023, -0.9976171071598453], [0.0, 0.0, 14.21701076]], "pbc": [true, true, true], "a": 5.43363464, "b": 5.276424680000001, "c": 14.21701076... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.3018628165253885,0.0,-1.1893847467297562],[-1.968797182914793,4.792625080659023,-0.9976171071598453],[0.0,0.0,14.21701076]],"pbc":[true,true,true],"a":5.43363464,"b":5.276424680000001,"c":14.21701076,"alpha":100.89855407,"bet... | 0.793557 | 1.000529 | [
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cd-251023-e996b4e1ce754e2593c06af3b4e409b8 | Hf2 Se2 S2 | Hf2 Se2 S2 | P2_1/m | 11 | -0.000067 | 2025-11-24 05:54:12 | 1,064 | 3.519066 | 2.678555 | 3.618893 | 0.840511 | 0.940338 | 0.099827 | 0.940338 | -43.981651 | 0.066509 | 0.027496 | 0.076709 | -43.944061 | 0.003438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.708810338934616, 0.0, 0.0002864940145235], [-0.0962958549762803, 6.807996227634211, -0.1779911068110651], [0.0, 0.0, 6.42030494]], "pbc": [true, true, true], "a": 3.70881035, "b": 6.81100333, "c": 6.42030494, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.708810338934616,0.0,0.0002864940145234978],[-0.09629585497628032,6.807996227634211,-0.17799110681106511],[0.0,0.0,6.42030494]],"pbc":[true,true,true],"a":3.70881035,"b":6.81100333,"c":6.42030494,"alpha":91.49747399,"beta":89.... | 0.056905 | 0.076709 | [
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0.050133... | 6 | 6 | 1.072484 | 0.133099 | 1.055578 | 0.132283 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-d2235865527344088b999a3c830e08c9 | Cs3 | Cs6 | C2/m | 12 | 0 | 2025-11-24 10:03:50 | 1,064 | 1.520678 | 1.517715 | 1.080833 | 0.002963 | 0.436882 | 0.439845 | 0.439845 | -2.558376 | 0.639189 | 0.651506 | 0.789114 | -2.524982 | 0.031894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.451869798465017, 0.0, -0.0737395700270704], [-2.653315720238153, 4.80689683067136, 0.061376703722395], [0.0, 0.0, 13.84974696]], "pbc": [true, true, true], "a": 5.452368459999999, "b": 5.49091145, "c": 13.84974696, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.451869798465017,0.0,-0.07373957002707045],[-2.653315720238153,4.80689683067136,0.06137670372239496],[0.0,0.0,13.84974696]],"pbc":[true,true,true],"a":5.452368459999999,"b":5.49091145,"c":13.84974696,"alpha":89.35954179000001,... | 0.693269 | 0.789114 | [
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cd-251023-3ae99b6d0b3744fa8d030f047f3dff1d | Cs6 | Cs4 | Fm-3m | 225 | 0 | 2025-11-24 06:47:19 | 1,064 | 1.501138 | 1.636795 | 1.482075 | 0.135658 | 0.154721 | 0.019063 | 0.154721 | -5.111679 | 0.746401 | 0.658635 | 0.705936 | -5.049964 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.845830225769586, 0.0, -0.0245995588665498], [-0.0114336260193532, 7.399589750624739, -2.481927996192433], [0.0, 0.0, 12.48809842]], "pbc": [true, true, true], "a": 7.84586879, "b": 7.804743799999999, "c": 12.48809842,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.845830225769586,0.0,-0.02459955886654979],[-0.011433626019353202,7.399589750624739,-2.481927996192433],[0.0,0.0,12.48809842]],"pbc":[true,true,true],"a":7.84586879,"b":7.804743799999999,"c":12.48809842,"alpha":108.54216713999... | 0.703657 | 0.746401 | [
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cd-251023-f391e285c0cc4db6a8702d65393ba9d5 | Rb1 I5 O12 | Rb1 I5 O12 | P1 | 1 | 0.001176 | 2025-11-24 03:03:26 | 1,064 | 2.20152 | 2.310891 | 2.362348 | 0.109371 | 0.051457 | 0.160828 | 0.160828 | -75.882087 | 0.009584 | 0.010818 | 0.013715 | -75.789703 | 0.052624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.759562946976841, 0.0, 0.4427987526912345], [-0.0417690117348111, 5.971570789185086, 2.259901843043827], [0.0, 0.0, 9.96471794]], "pbc": [true, true, true], "a": 5.77655919, "b": 6.38502613, "c": 9.96471794, "alpha": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.759562946976841,0.0,0.4427987526912345],[-0.041769011734811144,5.971570789185086,2.259901843043827],[0.0,0.0,9.96471794]],"pbc":[true,true,true],"a":5.77655919,"b":6.38502613,"c":9.96471794,"alpha":69.27164384,"beta":85.60371... | 0.011373 | 0.013715 | [
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cd-251023-7a5d63338e3148dfa3e5a9717a371b7c | Sr2 Ge2 Mo1 W1 N8 | Sr2 Ge2 Mo1 W1 N8 | P1 | 1 | null | 2025-11-24 06:32:44 | 1,064 | 2.577862 | 2.613873 | 2.573529 | 0.036011 | 0.040344 | 0.004333 | 0.040344 | -109.149318 | 0.013189 | 0.015207 | 0.015873 | -109.942329 | 0.021938 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.499268697031556, 0.0, -0.0390343339271277], [-2.624833276302437, 4.686695707359707, 0.0552018824697395], [0.0, 0.0, 9.06062939]], "pbc": [true, true, true], "a": 5.499407230000001, "b": 5.37195622, "c": 9.06062939, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.499268697031556,0.0,-0.03903433392712771],[-2.624833276302437,4.686695707359707,0.0552018824697395],[0.0,0.0,9.06062939]],"pbc":[true,true,true],"a":5.499407230000001,"b":5.37195622,"c":9.06062939,"alpha":89.41122183,"beta":9... | 0.014757 | 0.015873 | [
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cd-251023-c1cfc88ad13548c2ae461b1a8978d566 | Cs4 | Cs1 | P-1 | 2 | 0 | 2025-11-24 03:26:45 | 1,064 | 1.431441 | 1.415582 | 1.138123 | 0.015858 | 0.27746 | 0.293318 | 0.293318 | -3.404286 | 0.663492 | 0.695897 | 0.960793 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1029830980895, 0.0, -0.2242048986438291], [-0.2565855972488857, 6.174238939152114, 0.2015969798363156], [0.0, 0.0, 13.02330039]], "pbc": [true, true, true], "a": 6.10710001, "b": 6.18285565, "c": 13.02330039, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.1029830980895,0.0,-0.22420489864382906],[-0.2565855972488857,6.174238939152114,0.20159697983631558],[0.0,0.0,13.02330039]],"pbc":[true,true,true],"a":6.10710001,"b":6.18285565,"c":13.02330039,"alpha":88.13149386,"beta":92.103... | 0.773394 | 0.960793 | [
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cd-251023-974110c413dc465ca213f6b13532f2d7 | Rb4 Te2 S4 | Rb8 Te4 S8 | Aea2 | 41 | 0.002946 | 2025-11-24 06:38:54 | 1,064 | 2.430105 | 2.689701 | 3.089722 | 0.259595 | 0.400021 | 0.659617 | 0.659617 | -34.452431 | 0.108678 | 0.176321 | 0.228872 | -34.36573 | 0.022133 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.694163560534035, 0.0, -0.0080576833029962], [-2.0095225161601755, 6.373781366428336, 0.0056927582501583], [0.0, 0.0, 7.89993013]], "pbc": [true, true, true], "a": 6.69416841, "b": 6.68306083, "c": 7.89993013, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.694163560534035,0.0,-0.008057683302996194],[-2.0095225161601755,6.373781366428336,0.005692758250158349],[0.0,0.0,7.89993013]],"pbc":[true,true,true],"a":6.69416841,"b":6.68306083,"c":7.89993013,"alpha":89.95119436,"beta":90.0... | 0.17129 | 0.228872 | [
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cd-251023-194bb3d1a6774c5aa68a15e6610e8b6a | Rb4 Sn1 Ge1 S4 | Rb8 Sn2 Ge2 S8 | Amm2 | 38 | null | 2025-11-24 10:29:11 | 1,064 | 0.49264 | 2.334121 | 2.348531 | 1.841481 | 0.01441 | 1.855891 | 1.855891 | -37.672437 | 4.491313 | 0.017865 | 0.026399 | -38.130299 | 0.015455 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.850107942650294, 0.0, 0.0030314184069546], [0.0045085810099198, 7.284880937478552, -3.371137027098284], [0.0, 0.0, 9.5555581]], "pbc": [true, true, true], "a": 4.85010889, "b": 8.02708387, "c": 9.5555581, "alpha": 114... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.850107942650294,0.0,0.0030314184069546246],[0.004508581009919803,7.284880937478552,-3.371137027098284],[0.0,0.0,9.5555581]],"pbc":[true,true,true],"a":4.85010889,"b":8.02708387,"c":9.5555581,"alpha":114.83271404,"beta":89.964... | 1.511859 | 4.491313 | [
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cd-251023-bec7647d21cf49d6ba0cf4c31e882fac | K2 F2 | K4 F4 | Fm-3m | 225 | 0.000024 | 2025-11-24 00:28:24 | 1,064 | 1.436872 | 1.436941 | 1.437324 | 0.00007 | 0.000383 | 0.000452 | 0.000452 | -16.598691 | 0.000557 | 0.000557 | 0.000557 | -16.864788 | 0.000273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.836732930897321, 0.0, 0.0014100410019344], [0.0002420864613081, 3.8362365869239548, -0.0002042541386226], [0.0, 0.0, 5.42057044]], "pbc": [true, true, true], "a": 3.83673319, "b": 3.8362366, "c": 5.42057044, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.836732930897321,0.0,0.0014100410019343992],[0.00024208646130812958,3.8362365869239548,-0.00020425413862256434],[0.0,0.0,5.42057044]],"pbc":[true,true,true],"a":3.83673319,"b":3.8362366,"c":5.42057044,"alpha":90.00305062,"beta... | 0.000557 | 0.000557 | [
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cd-251023-fc691fec8b1b4c1085bb2b562c0707c7 | K4 Rb8 O4 | K4 Rb8 O4 | P-1 | 2 | -0.000031 | 2025-11-24 04:03:55 | 1,064 | 0.520773 | 0.877938 | 0.962417 | 0.357165 | 0.084478 | 0.441643 | 0.441643 | -43.512367 | 1.259089 | 0.907125 | 0.48399 | -43.947746 | 0.010522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.366599917547024, 0.0, -0.0001901057064425], [-0.3010328236042573, 7.681871251867592, -0.1883022729234868], [0.0, 0.0, 12.86250267]], "pbc": [true, true, true], "a": 7.36659992, "b": 7.69007311, "c": 12.86250267, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.366599917547024,0.0,-0.00019010570644251658],[-0.30103282360425726,7.681871251867592,-0.1883022729234868],[0.0,0.0,12.86250267]],"pbc":[true,true,true],"a":7.36659992,"b":7.690073109999999,"c":12.86250267,"alpha":91.40310811,... | 0.883401 | 1.259089 | [
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-0... | 6 | 6 | 0.380034 | 1.039881 | 0.383045 | 1.045168 | crystal-diffusers | test_08-25_11-04/epoch=159-step=2560.ckpt |
cd-251023-031f7188d0df4deca17a81297ec7ee55 | Cs4 Te2 Se6 | Cs4 Te2 Se6 | Cm | 8 | -0.003007 | 2025-11-24 08:08:15 | 1,064 | 2.496324 | 2.515238 | 2.115813 | 0.018914 | 0.399425 | 0.380511 | 0.399425 | -39.332742 | 0.023114 | 0.022841 | 0.012808 | -39.420013 | 0.009681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.8020352563945, 0.0, 3.132595568108205], [3.8827920744774205, 7.389790901204306, 1.5658677979378781], [0.0, 0.0, 9.32063384]], "pbc": [true, true, true], "a": 8.40743178, "b": 8.493351859999999, "c": 9.32063384, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.8020352563945,0.0,3.132595568108205],[3.8827920744774205,7.389790901204306,1.5658677979378781],[0.0,0.0,9.32063384]],"pbc":[true,true,true],"a":8.40743178,"b":8.493351859999999,"c":9.32063384,"alpha":79.37594912,"beta":68.124... | 0.019588 | 0.023114 | [
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cd-251023-d55ff36bf4044150889165a5b3f32305 | Cs3 P2 Se4 | Cs6 P4 Se8 | C2/m | 12 | 0.004367 | 2025-11-24 09:10:29 | 1,064 | 2.004749 | 2.843738 | 2.264314 | 0.838989 | 0.579424 | 0.259565 | 0.838989 | -34.013805 | 0.064946 | 0.147464 | 1.076066 | -34.245285 | 0.015833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.873727874197488, 0.0, 0.1762200512490014], [-0.0859092368291129, 8.023908266798033, -4.3859952232637935], [0.0, 0.0, 8.63940334]], "pbc": [true, true, true], "a": 4.8769126400000005, "b": 9.1448039, "c": 8.63940334, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.873727874197488,0.0,0.17622005124900142],[-0.08590923682911289,8.023908266798033,-4.3859952232637935],[0.0,0.0,8.63940334]],"pbc":[true,true,true],"a":4.8769126400000005,"b":9.1448039,"c":8.63940334,"alpha":118.66033220000001... | 0.429492 | 1.076066 | [
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cd-251023-4bfd887394b34a108cd01c723e1aaf2d | K1 Rb1 C2 O5 | K1 Rb1 C2 O5 | P1 | 1 | -0.003847 | 2025-11-24 01:50:17 | 1,064 | 1.457978 | 1.623608 | 1.589466 | 0.165629 | 0.034142 | 0.131488 | 0.165629 | -60.017274 | 0.000652 | 0.001386 | 0.001258 | -60.059917 | 0.0274 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254809071617816, 0.0, -0.2189792465154511], [-0.1725715409861108, 5.382740587336232, -2.053692973104448], [0.0, 0.0, 6.9701886]], "pbc": [true, true, true], "a": 4.26044037, "b": 5.76379493, "c": 6.9701886, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.254809071617816,0.0,-0.21897924651545106],[-0.17257154098611077,5.382740587336232,-2.053692973104448],[0.0,0.0,6.9701886]],"pbc":[true,true,true],"a":4.26044037,"b":5.76379493,"c":6.9701886,"alpha":110.87370158,"beta":92.9462... | 0.001099 | 0.001386 | [
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cd-251023-a2f6491055d940738acc82b42d6a2592 | I5 O13 | I5 O13 | P1 | 1 | 0.002256 | 2025-11-24 02:40:07 | 1,064 | 1.929425 | 1.952759 | 1.766582 | 0.023333 | 0.186176 | 0.162843 | 0.186176 | -75.259694 | 0.413983 | 0.542924 | 0.517893 | -75.70845 | 0.030075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.973284963611216, 0.0, 0.357352086464915], [-1.945300434063768, 5.750580612596612, -0.1216938263307409], [0.0, 0.0, 9.60041755]], "pbc": [true, true, true], "a": 5.98396472, "b": 6.07191737, "c": 9.60041755, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.973284963611216,0.0,0.35735208646491495],[-1.945300434063768,5.750580612596612,-0.12169382633074094],[0.0,0.0,9.60041755]],"pbc":[true,true,true],"a":5.98396472,"b":6.07191737,"c":9.60041755,"alpha":91.14840323000001,"beta":8... | 0.4916 | 0.542924 | [
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cd-251023-120035d721cf4b5d85eff07108a8d515 | Cs4 | Cs8 | Ima2 | 46 | 0 | 2025-11-24 04:24:35 | 1,064 | 1.332034 | 1.305491 | 1.324632 | 0.026543 | 0.01914 | 0.007402 | 0.026543 | -3.400837 | 1.06968 | 1.070938 | 0.919048 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.38752101913528, 0.0, -1.4320318817078783], [-1.2391364813693226, 8.613747708643158, -4.564137615069377], [0.0, 0.0, 10.50310648]], "pbc": [true, true, true], "a": 5.574593980000001, "b": 9.8266709, "c": 10.50310648, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.38752101913528,0.0,-1.4320318817078783],[-1.2391364813693226,8.613747708643158,-4.564137615069377],[0.0,0.0,10.50310648]],"pbc":[true,true,true],"a":5.574593980000001,"b":9.8266709,"c":10.50310648,"alpha":117.67555662,"beta":... | 1.019888 | 1.070938 | [
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cd-251023-b38b94387caa43c19227973c507f8ac3 | Cs6 | Cs4 | Fm-3m | 225 | 0 | 2025-11-24 05:01:10 | 1,064 | 1.47133 | 1.613637 | 1.409389 | 0.142307 | 0.204247 | 0.061941 | 0.204247 | -5.10891 | 0.739535 | 0.680017 | 0.724002 | -5.049964 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.886286662923835, 0.0, 0.0197006984304265], [0.0214062701988143, 7.477046556501855, -2.4936778762919767], [0.0, 0.0, 12.41026637]], "pbc": [true, true, true], "a": 7.886311269999999, "b": 7.88194854, "c": 12.41026637, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.886286662923835,0.0,0.019700698430426544],[0.021406270198814314,7.477046556501855,-2.4936778762919767],[0.0,0.0,12.41026637]],"pbc":[true,true,true],"a":7.886311269999999,"b":7.88194854,"c":12.41026637,"alpha":108.44404361,"b... | 0.714518 | 0.739535 | [
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cd-251023-e685df0dc52448f1b57997ae984d4f07 | Pb1 I2 O6 | Pb1 I2 O6 | P1 | 1 | 0.00504 | 2025-11-24 02:29:56 | 1,064 | 2.09498 | 2.086705 | 2.189075 | 0.008274 | 0.102369 | 0.094095 | 0.102369 | -41.367588 | 0.006349 | 0.006254 | 0.006921 | -41.402988 | 0.011257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.575299396133912, 0.0, 0.1920399954918621], [-0.2077041224940896, 6.800778274075353, -0.1879060673541086], [0.0, 0.0, 6.03094796]], "pbc": [true, true, true], "a": 4.57932789, "b": 6.806543530000001, "c": 6.03094796, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.575299396133912,0.0,0.19203999549186207],[-0.20770412249408957,6.800778274075353,-0.18790606735410864],[0.0,0.0,6.03094796]],"pbc":[true,true,true],"a":4.57932789,"b":6.806543530000001,"c":6.03094796,"alpha":91.58194721999999... | 0.006508 | 0.006921 | [
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cd-251023-142fb914e97446b8bd0a80bdb79ae3d0 | La2 Br2 N2 | La4 Br4 N4 | C2/m | 12 | 0.010879 | 2025-11-24 09:07:35 | 1,064 | 2.385248 | 2.399658 | 2.201222 | 0.014409 | 0.198435 | 0.184026 | 0.198435 | -38.806594 | 0.022576 | 0.018899 | 0.008904 | -38.991905 | 0.003973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0404683632193645, 0.0, 0.3452741955065678], [-1.3339909548947828, 3.815222272538818, -0.3304406456941916], [0.0, 0.0, 10.69068016]], "pbc": [true, true, true], "a": 4.055194059999999, "b": 4.05519961, "c": 10.69068016... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0404683632193645,0.0,0.34527419550656785],[-1.3339909548947828,3.815222272538818,-0.33044064569419157],[0.0,0.0,10.69068016]],"pbc":[true,true,true],"a":4.055194059999999,"b":4.05519961,"c":10.69068016,"alpha":94.67396704,"be... | 0.016793 | 0.022576 | [
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0.0... | 6 | 6 | 0.257212 | 0.431864 | 0.25581 | 0.434931 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-f6f4d8c3c8cc450e8e0f494f62d3b135 | K4 N3 O9 | K4 N3 O9 | P3m1 | 156 | -0.000596 | 2025-11-24 02:14:33 | 1,064 | 1.671387 | 1.671238 | 1.114587 | 0.00015 | 0.55665 | 0.5568 | 0.5568 | -89.386529 | 0.005983 | 0.005954 | 0.061682 | -90.315453 | 0.02299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.637845882666275, 0.0, -0.0164700837439345], [-2.8236517079769268, 4.878040659247217, 0.0236519795624221], [0.0, 0.0, 10.28596865]], "pbc": [true, true, true], "a": 5.63786994, "b": 5.63638617, "c": 10.28596865, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.637845882666275,0.0,-0.01647008374393447],[-2.8236517079769268,4.878040659247217,0.0236519795624221],[0.0,0.0,10.28596865]],"pbc":[true,true,true],"a":5.63786994,"b":5.63638617,"c":10.28596865,"alpha":89.75956889,"beta":90.16... | 0.02454 | 0.061682 | [
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cd-251023-44fd7f876fa5440e86f9ec611000a852 | Y1 C1 O3 F1 | Y1 C1 O3 F1 | Pmm2 | 25 | null | 2025-11-24 01:01:04 | 1,064 | 1.707484 | 1.515817 | 1.760796 | 0.191668 | 0.244979 | 0.053312 | 0.244979 | -48.404048 | 0.001611 | 0.000627 | 0.001817 | -48.359123 | 0.004435 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293882984327943, 0.0, 0.0054080612231576], [-0.0118776211647135, 4.37006261030112, -0.0014732293204684], [0.0, 0.0, 4.76688923]], "pbc": [true, true, true], "a": 4.29388639, "b": 4.370079, "c": 4.76688923, "alpha": 90... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.293882984327943,0.0,0.005408061223157632],[-0.01187762116471355,4.37006261030112,-0.0014732293204684293],[0.0,0.0,4.76688923]],"pbc":[true,true,true],"a":4.29388639,"b":4.370079,"c":4.76688923,"alpha":90.01931540000001,"beta"... | 0.001352 | 0.001817 | [
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cd-251023-cf516081765646cabe545e2914b09887 | K3 Rb9 O4 | K3 Rb9 O4 | P1 | 1 | -0.000008 | 2025-11-24 04:46:24 | 1,064 | 0.895915 | 0.523168 | 0.859701 | 0.372747 | 0.336533 | 0.036214 | 0.372747 | -43.332322 | 0.890542 | 1.311146 | 0.622484 | -43.711082 | 0.010313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.688157090715428, 0.0, 0.0881853837417956], [0.0495846312431014, 7.423776749732713, 0.0453088266106051], [0.0, 0.0, 12.83740343]], "pbc": [true, true, true], "a": 7.68866283, "b": 7.4240806, "c": 12.83740343, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.688157090715428,0.0,0.08818538374179563],[0.049584631243101425,7.423776749732713,0.04530882661060508],[0.0,0.0,12.83740343]],"pbc":[true,true,true],"a":7.68866283,"b":7.4240806,"c":12.83740343,"alpha":89.65032429,"beta":89.34... | 0.941391 | 1.311146 | [
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cd-251023-927a5e9ccea94dadb43f751cba108881 | B2 Te1 S5 | B2 Te1 S5 | P1 | 1 | 0.009499 | 2025-11-24 10:08:07 | 1,064 | 1.925802 | 2.328195 | 2.145498 | 0.402394 | 0.182697 | 0.219696 | 0.402394 | -38.627674 | 0.010593 | 0.024354 | 0.01615 | -38.694283 | 0.031728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.774504802611851, 0.0, -0.174395936723577], [-0.0338405323478076, 5.918274626766214, -3.154593092438787], [0.0, 0.0, 8.74146653]], "pbc": [true, true, true], "a": 5.77713767, "b": 6.70660699, "c": 8.74146653, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.774504802611851,0.0,-0.17439593672357703],[-0.03384053234780759,5.918274626766214,-3.154593092438787],[0.0,0.0,8.74146653]],"pbc":[true,true,true],"a":5.77713767,"b":6.70660699,"c":8.74146653,"alpha":118.05837831,"beta":91.72... | 0.017032 | 0.024354 | [
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cd-251023-6f07221c0dac4bc9b82ab09ddb547de1 | Be2 P2 O6 F2 | Be2 P2 O6 F2 | Pc | 7 | null | 2025-11-24 01:20:04 | 1,064 | 1.523877 | 1.553223 | 1.539221 | 0.029346 | 0.014002 | 0.015344 | 0.029346 | -82.396126 | 0.000623 | 0.000708 | 0.000682 | -82.435791 | 0.002163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.751061403228127, 0.0, 0.0088414854131047], [-0.3328469932517624, 4.938489181068351, -0.0094371212143267], [0.0, 0.0, 6.63593941]], "pbc": [true, true, true], "a": 4.75106963, "b": 4.94970217, "c": 6.63593941, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.751061403228127,0.0,0.0088414854131047],[-0.3328469932517624,4.938489181068351,-0.00943712121432666],[0.0,0.0,6.63593941]],"pbc":[true,true,true],"a":4.75106963,"b":4.94970217,"c":6.63593941,"alpha":90.10924042,"beta":89.8933... | 0.000671 | 0.000708 | [
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cd-251023-40815828b36345f593a3d2bbdc319b73 | I2 N6 | I2 N6 | P1 | 1 | -0.009495 | 2025-11-24 08:49:06 | 1,064 | 1.093548 | 1.220146 | 1.122628 | 0.126598 | 0.097518 | 0.029079 | 0.126598 | -50.159988 | 0.018655 | 0.00754 | 0.013896 | -53.619446 | 0.017775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.356968087739622, 0.0, 0.0256822490919653], [-3.0514030893010045, 11.930326257138791, 0.4467014522914131], [0.0, 0.0, 10.65713944]], "pbc": [true, true, true], "a": 5.35702965, "b": 12.322470839999998, "c": 10.65713944... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.356968087739622,0.0,0.025682249091965252],[-3.0514030893010045,11.930326257138791,0.44670145229141306],[0.0,0.0,10.65713944]],"pbc":[true,true,true],"a":5.35702965,"b":12.322470839999998,"c":10.65713944,"alpha":87.92251754999... | 0.013364 | 0.018655 | [
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cd-251023-1cb4c06632834eadbb839b226a292068 | K3 Rb3 P2 O8 | K6 Rb6 P4 O16 | C2 | 5 | 0.000966 | 2025-11-23 23:43:12 | 1,064 | 1.626653 | 1.631074 | 1.631595 | 0.00442 | 0.000521 | 0.004941 | 0.004941 | -91.03975 | 0.001107 | 0.001134 | 0.001134 | -91.238609 | 0.008258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9280509760584446, 0.0, 0.6346840252275017], [-0.2807552629057094, 4.965415056923786, -3.262042451119399], [0.0, 0.0, 10.01714914]], "pbc": [true, true, true], "a": 5.96193024, "b": 5.94769629, "c": 10.01714914, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.9280509760584446,0.0,0.6346840252275017],[-0.2807552629057094,4.965415056923786,-3.262042451119399],[0.0,0.0,10.01714914]],"pbc":[true,true,true],"a":5.96193024,"b":5.94769629,"c":10.01714914,"alpha":123.26106876999998,"beta"... | 0.001125 | 0.001134 | [
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cd-251023-b305a940769c478c8da432547ee1b1e8 | Rb4 Hf2 Te2 S4 | Rb8 Hf4 Te4 S8 | Cmcm | 63 | null | 2025-11-24 05:17:54 | 1,064 | 2.444798 | 2.399257 | 2.336104 | 0.045541 | 0.063152 | 0.108694 | 0.108694 | -62.94548 | 0.018345 | 0.015255 | 0.013527 | -63.118328 | 0.007405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.827266657007272, 0.0, -0.0269757999832764], [0.0217006548211957, 7.65917946182727, -1.8648764318545947], [0.0, 0.0, 7.82780879]], "pbc": [true, true, true], "a": 6.82731995, "b": 7.882973109999999, "c": 7.82780879, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.827266657007272,0.0,-0.026975799983276403],[0.02170065482119571,7.65917946182727,-1.8648764318545947],[0.0,0.0,7.82780879]],"pbc":[true,true,true],"a":6.82731995,"b":7.882973109999999,"c":7.82780879,"alpha":103.68419808,"beta... | 0.015709 | 0.018345 | [
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cd-251023-8c5bb2d2328b42b895722fe92394f657 | Cs2 C2 O5 | Cs4 C4 O10 | Cm | 8 | -0.002051 | 2025-11-24 01:18:27 | 1,064 | 1.565919 | 1.690504 | 1.608602 | 0.124585 | 0.081901 | 0.042684 | 0.124585 | -59.421287 | 0.000894 | 0.001568 | 0.001119 | -59.434921 | 0.010814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218507896924186, 0.0, -0.0559573662917932], [0.0359640573097902, 5.245857482332168, -4.009244822909061], [0.0, 0.0, 6.62954293]], "pbc": [true, true, true], "a": 5.2188079, "b": 6.602602380000001, "c": 6.62954293, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.218507896924186,0.0,-0.05595736629179322],[0.035964057309790215,5.245857482332168,-4.009244822909061],[0.0,0.0,6.62954293]],"pbc":[true,true,true],"a":5.2188079,"b":6.602602380000001,"c":6.62954293,"alpha":127.38889885000002,... | 0.001194 | 0.001568 | [
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cd-251023-2e9ac468cada4dd2bb79ae42d4f71ee3 | Cs4 | Cs2 | P6_3/mmc | 194 | 0 | 2025-11-24 08:15:00 | 1,064 | 1.567935 | 1.526329 | 1.576678 | 0.041606 | 0.05035 | 0.008743 | 0.05035 | -3.407469 | 0.935211 | 0.972923 | 0.778726 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.503945589760646, 0.0, 0.0090863565240576], [-2.6831162577143712, 4.831886362697607, -0.1600193069063223], [0.0, 0.0, 18.49599356]], "pbc": [true, true, true], "a": 5.50395309, "b": 5.52918121, "c": 18.49599356, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.503945589760646,0.0,0.009086356524057647],[-2.6831162577143712,4.831886362697607,-0.16001930690632227],[0.0,0.0,18.49599356]],"pbc":[true,true,true],"a":5.50395309,"b":5.52918121,"c":18.49599356,"alpha":91.65842119,"beta":89.... | 0.89562 | 0.972923 | [
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-0.2961... | 6 | 6 | 0.167901 | 0.92066 | 0.167342 | 0.918465 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-e4b9d4e1cb2a4227b083941862e63147 | Sr2 P4 N8 | Sr2 P4 N8 | P6_322 | 182 | -0.015663 | 2025-11-24 03:50:05 | 1,064 | 2.129345 | 2.13019 | 2.157131 | 0.000845 | 0.026941 | 0.027786 | 0.027786 | -103.003439 | 0.003076 | 0.003075 | 0.003778 | -103.19368 | 0.01062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.907337070757585, 0.0, 0.0137771091474572], [-2.4551536412927346, 4.252644519989344, 0.0049558518363888], [0.0, 0.0, 8.45976359]], "pbc": [true, true, true], "a": 4.90735641, "b": 4.91047751, "c": 8.45976359, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.907337070757585,0.0,0.013777109147457216],[-2.4551536412927346,4.252644519989344,0.004955851836388793],[0.0,0.0,8.45976359]],"pbc":[true,true,true],"a":4.90735641,"b":4.91047751,"c":8.45976359,"alpha":89.94217478000002,"beta"... | 0.00331 | 0.003778 | [
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-0.035308394... | 6 | 6 | 0.176257 | -0.022695 | 0.175851 | -0.022621 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
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