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cd-251023-da7ccdde1d474500993274b029d59af2 | Rb1 Ca1 F3 | Rb1 Ca1 F3 | Pm-3m | 221 | 0.000285 | 2026-02-19 19:36:50 | 1,064 | 1.492146 | 1.49218 | 1.492146 | 0.000034 | 0.000034 | 0 | 0.000034 | -25.575414 | 0.000603 | 0.000603 | 0.000603 | -25.919085 | 0.002143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5005250776518455, 0.0007773771247806, -0.0006549738962404], [0.00048836233264, 4.499604710085041, -0.0001065608751918], [-0.000761302286285, 6.98026164748e-05, 4.500758536470976]], "pbc": [true, true, true], "a": 4.50... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.518920328740251,0.0,0.00010670248623305322],[-0.0002900912023736222,4.519023917219284,-0.00017708701343213407],[0.0,0.0,4.51890406]],"pbc":[true,true,true],"a":4.51892033,"b":4.5190239299999995,"c":4.51890406,"alpha":90.00224... | 0.000603 | 0.000603 | [
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cd-251023-06d554345ffb4a17a214af8e12adc7e5 | Rb1 C1 O3 | Rb3 C3 O9 | R3m | 160 | 0.005077 | 2026-02-19 19:34:51 | 1,064 | 1.97443 | 2.043927 | 1.843208 | 0.069496 | 0.200719 | 0.131222 | 0.200719 | -32.163415 | 0.066146 | 0.073046 | 0.05306 | -32.22654 | 0.004599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.557744450420857, -0.0095859630633786, -1.087496566588235], [0.8514508182558767, 4.487375721429659, -1.088396690682965], [0.0124346924417492, 0.0100771955268373, 4.684247438280933]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.558826545493916,0.0,-1.0990167178935502],[0.8611393252397943,4.489099818233041,-1.0997614478872386],[0.0,0.0,4.68175815]],"pbc":[true,true,true],"a":4.68942824,"b":4.7013884500000005,"c":4.68175815,"alpha":103.52812774,"beta"... | 0.064084 | 0.073046 | [
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cd-251023-a16a08ee4a184a058a311cf359175fa1 | As1 F3 | As1 F3 | P1 | 1 | 0.00281 | 2026-02-19 19:32:44 | 1,064 | 1.543147 | 1.60627 | 1.625116 | 0.063123 | 0.018847 | 0.08197 | 0.08197 | -18.619841 | 0.001134 | 0.001588 | 0.001723 | -18.843643 | 0.018159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.005930735444149, 0.0216096768012149, 1.2392338729535297], [-1.756474399335252, 3.996394136327685, -2.161659853069515], [-0.0008542982176661, -0.061107549400027, 4.489993365732878]], "pbc": [true, true, true], "a": 4.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.249756789825541,0.0,1.2557204452104103],[-1.9037448757067261,4.0875733210476115,-2.1336877379998556],[0.0,0.0,4.54613293]],"pbc":[true,true,true],"a":4.43139556,"b":4.98849913,"c":4.54613293,"alpha":115.32303995,"beta":73.538... | 0.001482 | 0.001723 | [
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cd-251023-25360b1c2d114b65bddce9f91188a723 | Na1 C1 N1 O1 | Na3 C3 N3 O3 | R3m | 160 | 0.004318 | 2026-02-19 19:29:27 | 1,064 | 1.424184 | 1.528202 | 1.895839 | 0.104018 | 0.367637 | 0.471655 | 0.471655 | -27.681151 | 0.000562 | 0.001014 | 0.0024 | -27.603706 | 0.003933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.589002122958493, -0.0013703608174729, -0.0107819486949273], [-1.8005191011191322, 2.8620859333883826, -1.1991398006744376], [-0.0141874689639289, 0.0802451854310398, 5.416726867644713]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7117300885838143,0.0,-0.0010946536683467312],[-1.8643404786083466,2.9572888281113547,-1.2472674037352114],[0.0,0.0,5.41433921]],"pbc":[true,true,true],"a":3.71173025,"b":3.7117379500000003,"c":5.41433921,"alpha":109.635382199... | 0.001325 | 0.0024 | [
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cd-251023-3873212948b74a2daeb8e9c87d480ab3 | K1 Mg1 F3 | K1 Mg1 F3 | Pm-3m | 221 | 0.000026 | 2026-02-19 19:53:43 | 1,064 | 1.458595 | 1.458561 | 1.458595 | 0.000034 | 0.000034 | 0 | 0.000034 | -24.446769 | 0.000446 | 0.000446 | 0.000446 | -24.694485 | 0.003713 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.032224734115722, 0.0011890995337073, 0.0031977936732795], [0.000362939896811, 4.031538996449396, 0.0010866070582867], [-0.0016104107446114, -0.0008096048351452, 4.032205179410608]], "pbc": [true, true, true], "a": 4.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.05119649672723,0.0,0.0048333650183902035],[-0.0008305050866128153,4.05256090671308,0.0019059425549697183],[0.0,0.0,4.05472156]],"pbc":[true,true,true],"a":4.05119938,"b":4.052561439999999,"c":4.05472156,"alpha":89.97305347,"b... | 0.000446 | 0.000446 | [
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cd-251023-30bf4ca76fa7465d99568cd70aaed7d3 | Cs1 Ge1 F3 | Cs3 Ge3 F9 | R3m | 160 | 0.005959 | 2026-02-19 19:54:47 | 1,064 | 1.695024 | 1.694935 | 1.695466 | 0.000088 | 0.000531 | 0.000442 | 0.000531 | -23.095646 | 0.00236 | 0.00236 | 0.002359 | -23.418789 | 0.025047 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.767756097994702, -0.0496176988665083, -0.1685835723147949], [-0.1669345523999303, 4.762612993840241, -0.1582808371171559], [-0.0433543018941773, -0.0454636396034152, 4.774248861182881]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.830048374618568,0.0,-0.12752628467534247],[-0.11864965797959276,4.850604381114976,-0.1159268563876961],[0.0,0.0,4.8555792]],"pbc":[true,true,true],"a":4.8317316,"b":4.85343998,"c":4.8555792,"alpha":91.36866868999999,"beta":91... | 0.00236 | 0.00236 | [
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cd-251023-f002e04907044d97934ce3000f1f5c14 | Cs1 N3 | Cs3 N9 | R-3m | 166 | 0.000831 | 2026-02-19 19:45:54 | 1,064 | 1.447412 | 1.606675 | 2.004327 | 0.159263 | 0.397652 | 0.556916 | 0.556916 | -26.484433 | 0.00076 | 0.002178 | 0.005314 | -26.473698 | 0.006452 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.809098178631182, 0.0127991521788213, 0.0367963727117455], [-2.4048096608988425, 3.743355030015025, -1.8459125859650785], [0.005133258694259, -0.033954439745777, 6.223968323288033]], "pbc": [true, true, true], "a": 4.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8219552579718945,0.0,0.03356394481120003],[-2.4199155686365876,3.7708891328650163,-1.861488423303829],[0.0,0.0,6.35261652]],"pbc":[true,true,true],"a":4.822072070000001,"b":4.85187957,"c":6.35261652,"alpha":112.56078512,"beta... | 0.002751 | 0.005314 | [
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cd-251120-fd78835f9a9c4214beee1179e15aaeac | K1 Nb1 B4 O9 | K1 Nb1 B4 O9 | P1 | 1 | 0.004972 | 2026-02-19 19:53:04 | 1,064 | 1.871418 | 1.938507 | 1.926008 | 0.067089 | 0.012499 | 0.05459 | 0.067089 | -118.757189 | 0.002431 | 0.003302 | 0.002934 | -118.104912 | 0.021319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.231194124790597, 0.0300590223586713, 1.2067633846433432], [0.174077901011913, 5.8233107403476225, -0.4450647730655855], [0.0350379718055778, -0.009601620652561, 6.723397485680549]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.256547936255175,0.0,1.1789624551400162],[0.13357668643370305,5.962030735702236,-0.4353582589494185],[0.0,0.0,6.6915029]],"pbc":[true,true,true],"a":4.41680346,"b":5.979397129999999,"c":6.6915029,"alpha":94.17538462,"beta":74.... | 0.002889 | 0.003302 | [
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cd-251023-9c6e9deaf4834a9bba9090e0b9ed3be1 | Ba1 C1 O3 | Ba3 C3 O9 | R32 | 155 | 0.009446 | 2026-02-19 20:01:24 | 1,064 | 1.708626 | 1.731388 | 1.672962 | 0.022762 | 0.058426 | 0.035664 | 0.058426 | -37.069299 | 0.001522 | 0.001646 | 0.001345 | -37.096806 | 0.001404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365578492082596, 0.0217829003134085, 1.4345824453734195], [-1.0473977770480323, 4.274128695988137, -1.44505037371219], [-0.0200160726370017, 0.0155718816448771, 4.650168804023933]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.386478921551877,0.0,1.4658236355551306],[-1.0738190214783394,4.286262525206716,-1.4764926750111131],[0.0,0.0,4.69030534]],"pbc":[true,true,true],"a":4.62491473,"b":4.65888016,"c":4.69030534,"alpha":108.47676628,"beta":71.5219... | 0.001504 | 0.001646 | [
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cd-251023-817293ab2d7d4f87a401025035b20265 | Rb1 S1 O2 F1 | Rb2 S2 O4 F2 | Cm | 8 | 0.005532 | 2026-02-19 20:17:22 | 1,064 | 1.653754 | 1.67559 | 1.6947 | 0.021836 | 0.01911 | 0.040946 | 0.040946 | -25.737643 | 0.001602 | 0.001671 | 0.003009 | -25.900673 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5177661386601144, -0.2701192765606429, 0.6586003754122794], [0.5693593164701092, 4.496972838878612, 0.6352107869135946], [-0.3050581045480644, -0.233714803905339, 4.562589140608073]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.690153255121996,0.0,1.0129301966755149],[0.8693935207974276,4.628074466572404,0.9700828737812585],[0.0,0.0,4.82803604]],"pbc":[true,true,true],"a":4.79828773,"b":4.807907980000001,"c":4.82803604,"alpha":78.35962316,"beta":77.... | 0.002094 | 0.003009 | [
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cd-251121-440058192dd64bdf82c60c3bd2f2a87e | Ag2 Au1 N3 O9 | Ag2 Au1 N3 O9 | P1 | 1 | 0.003749 | 2026-02-19 20:15:47 | 1,064 | 1.974664 | 2.108329 | 2.338178 | 0.133666 | 0.229849 | 0.363514 | 0.363514 | -81.016384 | 0.009824 | 0.012332 | 0.019417 | -81.326141 | 0.047531 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.662272365422249, 0.0780978605202963, 0.795218337474117], [0.4653477076929244, 6.546393854225147, -2.297884688506739], [-0.0206609820121913, 0.1906246987672184, 8.799192316640251]], "pbc": [true, true, true], "a": 3.74... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7620087090219125,0.0,0.8164777241943375],[0.3603860430915902,6.759806214600392,-2.477122072885769],[0.0,0.0,8.92951983]],"pbc":[true,true,true],"a":3.8495902899999996,"b":7.20839732,"c":8.92951983,"alpha":110.09903893,"beta":... | 0.013858 | 0.019417 | [
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cd-251023-6779e77cf8fd409386e3b159ed80d445 | Rb1 N1 O2 | Rb2 N2 O4 | C2 | 5 | 0.001759 | 2026-02-19 19:59:44 | 1,064 | 1.491309 | 1.584584 | 1.667216 | 0.093275 | 0.082632 | 0.175907 | 0.175907 | -22.880144 | 0.001073 | 0.00243 | 0.003029 | -22.946579 | 0.022685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.937117445180971, -0.0090344349003353, 0.0248146120664954], [-2.4845253860977126, 3.550944021021745, -1.5107686011724213], [0.0065643208774767, 0.1116849076288202, 4.937697317275369]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.713463857168222,0.0,0.020590232073458416],[-2.3625791838573886,3.5835153267882305,-1.6904034475268799],[0.0,0.0,5.27143466]],"pbc":[true,true,true],"a":4.71350883,"b":4.6131146,"c":5.27143466,"alpha":111.49587904,"beta":89.74... | 0.002177 | 0.003029 | [
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cd-251119-b8c5c07611b7493ebcdf8f3ccac1d938 | Sr1 C1 O3 | Sr3 C3 O9 | R3m | 160 | 0.006617 | 2026-02-19 20:12:45 | 1,064 | 1.764852 | 1.785806 | 1.724123 | 0.020954 | 0.061682 | 0.040728 | 0.061682 | -36.957203 | 0.001445 | 0.00154 | 0.001276 | -37.010967 | 0.004661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019709097275788, -0.0159023560074357, 0.9119434179086364], [0.7240981121635949, 3.957112496028746, 0.9158609006686358], [-0.0249731214828877, -0.0226075771516996, 4.117237920553834]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.05928193028975,0.0,0.9443143609522114],[0.7466402614238125,3.991629466216007,0.950101771435829],[0.0,0.0,4.15212291]],"pbc":[true,true,true],"a":4.16767314,"b":4.17052405,"c":4.15212291,"alpha":76.83162127,"beta":76.90415267,... | 0.00142 | 0.00154 | [
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cd-251023-95428daa9cd04bbeab6df65f7f5caf62 | Li1 I1 O3 | Li1 I1 O3 | P1 | 1 | 0.00275 | 2026-02-19 20:17:29 | 1,064 | 2.04062 | 1.942142 | 1.898424 | 0.098477 | 0.043718 | 0.142196 | 0.142196 | -23.00869 | 0.005293 | 0.003965 | 0.003635 | -23.088428 | 0.015161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6447310350947473, -0.0205666898514217, -0.2813886041097975], [0.2679043060005419, 4.6196938302634445, -1.1682664651543724], [0.0087110483298078, 0.1288546743151936, 4.812404581118407]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6570836205348156,0.0,-0.29671337260454267],[0.2879578327610252,4.76435677816735,-1.3327031808075651],[0.0,0.0,4.96161442]],"pbc":[true,true,true],"a":3.6691006300000004,"b":4.95561429,"c":4.96161442,"alpha":105.60048346,"beta... | 0.004297 | 0.005293 | [
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-0.086... | 7 | 7 | 0.203158 | 0.01286 | 0.214611 | 0.00926 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-ea3c301052e7494a815aeb275162dab9 | K1 S1 O2 F1 | K2 S2 O4 F2 | Cm | 8 | 0.009676 | 2026-02-19 20:35:30 | 1,064 | 1.419225 | 1.558879 | 1.537792 | 0.139653 | 0.021087 | 0.118566 | 0.139653 | -25.811844 | 0.00081 | 0.001572 | 0.001658 | -25.941551 | 0.00525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.920354740695072, 0.0046536568835958, -0.1374905692656609], [0.1130728828913884, 5.150148418886656, 3.1175250735011413], [-0.0205431345638736, 0.002657369976501, 5.832567008999707]], "pbc": [true, true, true], "a": 3.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.908592620058623,0.0,-0.12494459695884245],[0.11748987079756658,5.187241898940329,3.1442320218947675],[0.0,0.0,5.88614964]],"pbc":[true,true,true],"a":3.91058914,"b":6.06691663,"c":5.88614964,"alpha":58.784482499999996,"beta":... | 0.001347 | 0.001658 | [
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cd-251023-f6d8a41edb144ccdb923014de48eebc4 | B2 O3 | B4 O6 | Cm | 8 | 0.001573 | 2026-02-19 20:24:50 | 1,064 | 1.733292 | 1.708157 | 1.550742 | 0.025135 | 0.157415 | 0.18255 | 0.18255 | -40.043073 | 0.001471 | 0.001346 | 0.000742 | -40.07272 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.311670058293346, -0.0219225592954831, -0.8830978497010732], [-2.422551437489433, 3.5601300201582315, -0.9118918235106207], [-0.1131432922036719, -0.2158997060343831, 3.571087811550684]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.331886043877036,0.0,-0.8381784661576946],[-2.4160060842807107,3.5894910443146886,-0.8670701148422608],[0.0,0.0,3.94969276]],"pbc":[true,true,true],"a":4.41223071,"b":4.41286097,"c":3.94969276,"alpha":101.33160708999999,"beta"... | 0.001186 | 0.001471 | [
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cd-251023-f81c21f7128d498ab7bb16b51204494d | Na1 N1 O3 | Na3 N3 O9 | R32 | 155 | 0.001437 | 2026-02-19 20:24:05 | 1,064 | 1.702413 | 1.755082 | 1.616974 | 0.052669 | 0.138107 | 0.085438 | 0.138107 | -29.242842 | 0.003054 | 0.003447 | 0.002443 | -29.243938 | 0.00585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9228055257542405, -0.0523616007307605, -1.0417239509337342], [0.8024628568732606, 3.884121252311169, -1.0606434775407523], [0.0590563218727524, 0.0529937097314889, 4.088075162916548]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.011135831010507,0.0,-1.1327267749416683],[0.8724548573776227,3.987189015442065,-1.1587486257568094],[0.0,0.0,4.21814963]],"pbc":[true,true,true],"a":4.16800679,"b":4.242823600000001,"c":4.21814963,"alpha":105.84928879,"beta":... | 0.002981 | 0.003447 | [
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cd-251023-c817b06014184362aeb777bb472639eb | K1 Sn1 F3 | K1 Sn1 F3 | P1 | 1 | 0.008838 | 2026-02-19 20:35:30 | 1,064 | 1.624563 | 1.638874 | 1.643352 | 0.014311 | 0.004479 | 0.018789 | 0.018789 | -22.794441 | 0.00237 | 0.002746 | 0.002677 | -23.199598 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.620293673277899, -0.0398894759687875, 0.1994324073163346], [0.0651362771320248, 4.128735626993122, -0.7541791410508666], [-0.2686894489802629, -0.3035448933548728, 5.774522028130377]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.707975945189485,0.0,0.41993917576267403],[0.05887988567078045,4.495496390892809,-0.5269407080378394],[0.0,0.0,5.92224692]],"pbc":[true,true,true],"a":4.72666758,"b":4.52665673,"c":5.92224692,"alpha":96.68486404,"beta":84.9028... | 0.002598 | 0.002746 | [
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cd-251112-eeff698d4dcc43938b76e25c4ba500d4 | Na5 C2 O6 F2 | Na5 C2 O6 F2 | P1 | 1 | 0.003598 | 2026-02-19 21:07:06 | 1,064 | 1.821141 | 1.943178 | 1.400772 | 0.122037 | 0.542406 | 0.420369 | 0.542406 | -86.330462 | 0.485135 | 0.223474 | 0.043155 | -86.157242 | 0.02438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218947317194161, 0.0309320170767298, -0.6278335101008572], [-0.1759679889748708, 5.913009268146435, -1.7110264827182373], [0.0119699723045675, -0.068324535530674, 6.288451802265146]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.323051926240489,0.0,-0.6546328489248683],[-0.2037303022502223,6.0730044245252035,-1.6894863427381086],[0.0,0.0,6.45297112]],"pbc":[true,true,true],"a":5.36315448,"b":6.30692103,"c":6.45297112,"alpha":105.53804339000001,"beta"... | 0.250588 | 0.485135 | [
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0.06523835846114541... | [
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... | 8 | 8 | 0.442835 | 0.13125 | 0.499235 | 0.136448 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-903cae3ce5f84d0baa9dcfaf996814c3 | Rb1 Pb1 F3 | Rb1 Pb1 F3 | P4mm | 99 | 0.004633 | 2026-02-19 21:13:35 | 1,064 | 1.710178 | 1.709886 | 1.709798 | 0.000292 | 0.000088 | 0.00038 | 0.00038 | -22.564594 | 0.003158 | 0.003129 | 0.003041 | -22.829533 | 0.037963 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.777565053114585, -0.0019545635974106, 0.0104893204545124], [-0.0013252678659787, 4.774797910693311, 0.0633333270913479], [-0.0118347138065267, -0.0050786635042684, 4.867867394461433]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.818920250056879,0.0,0.02248776769602317],[0.0007826374353419432,4.8093939244263595,0.07012900502030554],[0.0,0.0,5.0002243]],"pbc":[true,true,true],"a":4.81897272,"b":4.809905260000001,"c":5.0002243,"alpha":89.16459095,"beta"... | 0.003109 | 0.003158 | [
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cd-251109-9a7e1db8ae974519b381408338461495 | Ag1 Au1 N3 O10 | Ag1 Au1 N3 O10 | P1 | 1 | 0.00638 | 2026-02-19 20:59:35 | 1,064 | 2.128378 | 2.298836 | 2.577633 | 0.170458 | 0.278797 | 0.449255 | 0.449255 | -82.437207 | 0.177177 | 0.244841 | 0.507733 | -82.416985 | 0.04107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.84014107515742, -0.0525824248786823, -1.9644923013276345], [-0.5026369172293331, 6.102958406447928, -2.1249874670868305], [0.1804595615628915, -0.0870159095294052, 7.674111988286932]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.087844383046702,0.0,-2.140305476373742],[-0.37761364233191064,6.12102862071398,-2.109466398459113],[0.0,0.0,7.8994644]],"pbc":[true,true,true],"a":5.51969818,"b":6.48532435,"c":7.8994644,"alpha":108.98179302,"beta":112.815048... | 0.309917 | 0.507733 | [
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cd-251023-c37caab2d5b54b2c8d8c0ef5d8fb55a0 | K1 N1 O3 | K3 N3 O9 | R3m | 160 | 0.000854 | 2026-02-19 20:49:50 | 1,064 | 1.661176 | 1.695437 | 1.585025 | 0.034261 | 0.110412 | 0.076151 | 0.110412 | -29.256258 | 0.002438 | 0.002684 | 0.001893 | -29.337257 | 0.010403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.26398079145202, 0.0912777618913328, 1.047443946329483], [-0.7948553121552229, 4.1884589867483655, -1.0426655925662853], [-0.1188326979076249, 0.0934535867653005, 4.387592380286358]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.357794992795776,0.0,1.1964996465966755],[-0.9040624828000181,4.259978324767967,-1.1887394245716039],[0.0,0.0,4.51705776]],"pbc":[true,true,true],"a":4.519069439999999,"b":4.51418273,"c":4.51705776,"alpha":105.26800372,"beta":... | 0.002338 | 0.002684 | [
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cd-251023-96cccef5e2444666a7d7bf7219c7d76e | K1 I1 O3 | K3 I3 O9 | R3m | 160 | 0.001431 | 2026-02-19 20:56:01 | 1,064 | 2.091494 | 2.096055 | 2.082581 | 0.004561 | 0.013474 | 0.008913 | 0.013474 | -22.163068 | 0.006718 | 0.006775 | 0.006602 | -22.252998 | 0.012168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.488326177709437, -0.0391095517205388, 0.1317490895776336], [0.1205731358724881, 4.488963220736239, 0.1222795720448698], [-0.0449388866584848, -0.0345247448123939, 4.49570245957178]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.531165672693446,0.0,0.17816868404323397],[0.16137778107168452,4.526180885108463,0.15974371582654603],[0.0,0.0,4.53402826]],"pbc":[true,true,true],"a":4.53466718,"b":4.53187315,"c":4.53402826,"alpha":87.97996616000002,"beta":8... | 0.006698 | 0.006775 | [
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cd-251023-5b37ae5770d24afc98a962390ee4640c | Rb1 I1 O3 | Rb3 I3 O9 | R3m | 160 | 0 | 2026-02-19 21:14:20 | 1,064 | 2.039836 | 2.043021 | 2.037874 | 0.003184 | 0.005146 | 0.001962 | 0.005146 | -22.092064 | 0.005711 | 0.005751 | 0.005692 | -22.137764 | 0.005944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.598700887067704, 0.0208985412943139, -0.0784336379415052], [-0.0713871600334579, 4.59785814254045, 0.0783424986977545], [0.0218105891731018, -0.0220740737385216, 4.592179944896083]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6353482195956905,0.0,-0.10093994440405243],[-0.09303519409225157,4.6361735885092585,0.10158176273759054],[0.0,0.0,4.6218143]],"pbc":[true,true,true],"a":4.63644713,"b":4.63821948,"c":4.6218143,"alpha":88.74506334000002,"beta"... | 0.005718 | 0.005751 | [
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cd-251023-55bbe0684dc94ff294fccc29f6dd49fe | K1 C1 O2 F1 | K2 C2 O4 F2 | Cm | 8 | 0.009243 | 2026-02-19 21:05:30 | 1,064 | 1.486472 | 1.568439 | 1.511622 | 0.081967 | 0.056817 | 0.025149 | 0.081967 | -31.169705 | 0.000673 | 0.001052 | 0.00086 | -31.260216 | 0.006875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.115306825245485, 0.0388428923912394, 0.8880749475810025], [-0.7460642125187323, 4.305209702699676, -0.9684957432335226], [-0.0543963354105973, 0.0726922848870896, 4.497109212786954]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.197149699818291,0.0,0.9531897380322977],[-0.7965715678494126,4.350204368863352,-1.0639818708692943],[0.0,0.0,4.56966541]],"pbc":[true,true,true],"a":4.30402559,"b":4.548720889999999,"c":4.56966541,"alpha":103.52725752,"beta":... | 0.000862 | 0.001052 | [
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cd-251023-54ae7694120a4c38b88443d283c92c86 | Na1 Ca3 Tl2 F9 | Na1 Ca3 Tl2 F9 | Pm | 6 | 0.004478 | 2026-02-19 21:04:11 | 1,064 | 1.810809 | 1.685973 | 1.691746 | 0.124836 | 0.005773 | 0.119063 | 0.124836 | -74.980851 | 0.005357 | 0.002017 | 0.002128 | -75.827599 | 0.017759 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.517781695660183, -0.0008060445134905, -0.0037930984225212], [0.0033926799149806, 6.363294551506405, 0.1429706624156091], [0.0041413104740733, -0.014682942188761, 10.692161800591984]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5694680494634614,0.0,-0.005215667874092616],[0.004871019834708324,6.441936529739551,0.1535969997854731],[0.0,0.0,10.82885737]],"pbc":[true,true,true],"a":3.56947186,"b":6.44376924,"c":10.82885737,"alpha":88.63413894999998,"be... | 0.003167 | 0.005357 | [
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cd-251023-c6976d025456417fbf0f2b63594dbf37 | Cs1 Ca1 F3 | Cs1 Ca1 F3 | Pm-3m | 221 | 0.000013 | 2026-02-19 20:56:31 | 1,064 | 1.570064 | 1.570064 | 1.570064 | 0 | 0 | 0 | 0 | -25.539678 | 0.000732 | 0.000732 | 0.000732 | -25.869019 | 0.001795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.563979277501575, -0.0001053499794841, -1.32410209241e-05], [-0.0003226779793005, 4.564100749585987, -0.0003887485211983], [2.48332621694e-05, -0.0002168690908218, 4.562857513235852]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.585857769839897,0.0,-0.0000383199450847291],[-0.00021835532268025458,4.5860373315483445,-0.0001727430587009799],[0.0,0.0,4.58617734]],"pbc":[true,true,true],"a":4.58585777,"b":4.58603734,"c":4.58617734,"alpha":90.002158170000... | 0.000732 | 0.000732 | [
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cd-251023-6658ad7bd976441eb63484737564e3f4 | Au2 I3 O10 | Au2 I3 O10 | P1 | 1 | 0.007076 | 2026-02-19 22:02:22 | 1,064 | 2.795264 | 2.815921 | 3.075334 | 0.020658 | 0.259413 | 0.28007 | 0.28007 | -61.588018 | 0.216098 | 0.33513 | 0.560427 | -61.879318 | 0.033668 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.98035194960512, 0.0300210613577054, -0.6832907540683257], [-0.3468109781634106, 7.103813771648086, -1.262383570206998], [-0.004480038125615, -0.0446884127225875, 7.038975076138728]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.107785946194462,0.0,-0.6791633456715697],[-0.3945871102244905,7.331232054926256,-1.2125858807904035],[0.0,0.0,7.02640698]],"pbc":[true,true,true],"a":5.15274103,"b":7.44130546,"c":7.02640698,"alpha":99.37836277,"beta":97.5739... | 0.370552 | 0.560427 | [
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cd-251023-638ed48ec59b4e9c8dcc9cada9d9d649 | P1 O1 F3 | P3 O3 F9 | R3m | 160 | 0.003807 | 2026-02-19 21:54:38 | 1,064 | 1.426499 | 1.428636 | 1.42706 | 0.002137 | 0.001576 | 0.000561 | 0.002137 | -27.8494 | 0.000526 | 0.000525 | 0.000526 | -28.133837 | 0.021689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.302065007429825, -0.0164254866686452, 0.0518960930689366], [-0.1632283397634314, 4.300693089981739, 0.0726534413211005], [0.0402163364924125, 0.0403069191923801, 4.304961106475228]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.455035071675178,0.0,0.012194032279658042],[-0.15216505323586382,4.489962999320106,0.03491456524856587],[0.0,0.0,4.47015023]],"pbc":[true,true,true],"a":4.45505176,"b":4.49267637,"c":4.47015023,"alpha":89.5547248,"beta":89.843... | 0.000525 | 0.000526 | [
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cd-251112-ae6be93773ed4d32b3af616adac6c6dd | K1 C1 O3 | K3 C3 O9 | R3m | 160 | 0.008026 | 2026-02-19 21:39:46 | 1,064 | 2.06344 | 2.140572 | 1.878056 | 0.077132 | 0.262517 | 0.185384 | 0.262517 | -32.271761 | 0.082362 | 0.089719 | 0.063976 | -32.348389 | 0.010385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.380906006587654, -0.0586486569849994, 1.1596031035062049], [0.8744413128576893, 4.278874133914842, 1.1611195028892853], [-0.0766756256796642, -0.0620129452311113, 4.511040072356765]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.41419068512572,0.0,1.2463341834763075],[0.938625878165374,4.2974871675651,1.2478489296778035],[0.0,0.0,4.55636367]],"pbc":[true,true,true],"a":4.58676665,"b":4.57236716,"c":4.55636367,"alpha":74.16244274,"beta":74.23312448,"g... | 0.078686 | 0.089719 | [
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cd-251023-016a51213e3848858776898d09c75010 | Rb1 N1 O3 | Rb3 N3 O9 | R3m | 160 | 0.000004 | 2026-02-19 21:52:54 | 1,064 | 1.644508 | 1.677828 | 1.575215 | 0.03332 | 0.102613 | 0.069292 | 0.102613 | -29.139218 | 0.00225 | 0.002473 | 0.001746 | -29.199844 | 0.010668 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.43363317643676, -0.1181510076493223, 1.0888777838257568], [0.8188562833146567, 4.362360536400261, 1.091032606001907], [-0.1535248672547127, -0.1213009274481242, 4.568744793484787]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.551531815268561,0.0,1.2814170320493967],[0.9597652010466786,4.439546019742104,1.28089803301948],[0.0,0.0,4.73476283]],"pbc":[true,true,true],"a":4.72847454,"b":4.719260310000001,"c":4.73476283,"alpha":74.25126281000001,"beta"... | 0.002156 | 0.002473 | [
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cd-251023-d3573f4507ab443e90f869b3aa9cccb3 | Cs1 Sr1 F3 | Cs1 Sr1 F3 | Pm-3m | 221 | 0.000831 | 2026-02-19 21:21:24 | 1,064 | 1.535253 | 1.535318 | 1.535318 | 0.000065 | 0 | 0.000065 | 0.000065 | -24.998158 | 0.000716 | 0.000716 | 0.000716 | -25.295721 | 0.00841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8080123165149224, 0.0034885392730167, -0.0012644869426994], [0.0019242879760806, 4.806306890915574, -0.0005949143536643], [-0.0019723577458872, 3.12855889819e-05, 4.807935484257764]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.831975487785849,0.0,0.0007103485068442839],[-0.001573344929595075,4.833040732670938,-0.0006313420308866948],[0.0,0.0,4.83353429]],"pbc":[true,true,true],"a":4.83197554,"b":4.8330410299999995,"c":4.83353429,"alpha":90.00748457... | 0.000716 | 0.000716 | [
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cd-251023-626368f56326453dac570b2b9ca5bb54 | Rb1 Sn1 F3 | Rb1 Sn1 F3 | P4mm | 99 | 0.006315 | 2026-02-19 21:33:28 | 1,064 | 1.776801 | 1.77666 | 1.679169 | 0.000141 | 0.097491 | 0.097632 | 0.097632 | -22.683058 | 0.004531 | 0.004531 | 0.002769 | -23.098358 | 0.046729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.518782525819262, 0.00323716088306, 0.0493496614034553], [-0.0077418917693537, 4.518855688695503, 0.0590102229651003], [-0.0152118185498958, -0.0472552457042152, 5.3711510639909354]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.521319846865799,0.0,0.07007866416462613],[-0.011296377230637639,4.525510386154256,0.10988474705867919],[0.0,0.0,5.89935408]],"pbc":[true,true,true],"a":4.52186291,"b":4.52685835,"c":5.89935408,"alpha":88.60906832,"beta":89.11... | 0.003944 | 0.004531 | [
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cd-251023-95eff5262b8c4ad58f26722ddf147a86 | La1 W1 N3 | La1 W1 N3 | P4mm | 99 | 0.002799 | 2026-02-19 21:23:21 | 1,064 | 4.154993 | 4.155534 | 3.523221 | 0.000541 | 0.632313 | 0.631772 | 0.632313 | -47.807922 | 0.157377 | 0.157356 | 0.031378 | -47.8311 | 0.048214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.940401537425839, -2.93391632995e-05, -0.0010497160890335], [-2.98572987597e-05, 3.9405171849620375, 7.7838355714e-06], [0.000793202825222, -0.0002198254457257, 4.222276488637934]], "pbc": [true, true, true], "a": 3.94... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8897945186186367,0.0,-0.001810572840178715],[-4.7143176980691306e-7,3.888196354695562,0.00020309891593549092],[0.0,0.0,4.67176673]],"pbc":[true,true,true],"a":3.8897949399999994,"b":3.88819636,"c":4.67176673,"alpha":89.997007... | 0.11537 | 0.157377 | [
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0.13190273... | 2 | 2 | 0.530097 | 0.28392 | 0.695652 | 0.365037 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c88d94252d184d469a22ddb947b037e5 | K1 B1 F4 | K2 B2 F8 | C2 | 5 | 0.000943 | 2026-02-19 21:46:22 | 1,064 | 1.352886 | 1.350074 | 1.352923 | 0.002812 | 0.002849 | 0.000037 | 0.002849 | -33.02353 | 0.000259 | 0.000259 | 0.000259 | -33.358925 | 0.006201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.007542786315764, -0.0044261022087655, -0.4749821915450688], [-2.4870976889449636, 3.729405157003758, -2.3073518365609784], [0.0450191962523504, -0.0016102737201195, 5.08307486676603]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.038389508456853,0.0,-0.5242247893442706],[-2.476328589831288,3.7894123941347484,-2.3069803166420217],[0.0,0.0,5.13312394]],"pbc":[true,true,true],"a":5.06558787,"b":5.08074874,"c":5.13312394,"alpha":117.00466601,"beta":95.940... | 0.000259 | 0.000259 | [
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cd-251023-39dbdd4e95fd4e659e8157a50b4b9d75 | K1 Ca1 F3 | K1 Ca1 F3 | P4mm | 99 | 0.005023 | 2026-02-19 22:20:32 | 1,064 | 1.454579 | 1.454545 | 1.45451 | 0.000034 | 0.000034 | 0.000069 | 0.000069 | -25.597489 | 0.00055 | 0.00055 | 0.00055 | -25.964836 | 0.017055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.462364707980758, 0.0004208459631693, 0.010323990539725], [0.000528492350667, 4.465211436856966, 0.0087087919502835], [-0.0038528351216833, -0.0031932108802724, 4.466545991216652]], "pbc": [true, true, true], "a": 4.46... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.482503563834971,0.0,0.014236043749973715],[0.00012962751259221908,4.486573072577339,0.01197668285993542],[0.0,0.0,4.49057183]],"pbc":[true,true,true],"a":4.48252617,"b":4.486589059999999,"c":4.49057183,"alpha":89.84705214,"be... | 0.00055 | 0.00055 | [
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cd-251023-d0eb99a3dceb4093ab9f4938ee67dcf7 | Rb1 Na1 C1 O3 | Rb1 Na1 C1 O3 | P-6m2 | 187 | 0.008709 | 2026-02-19 22:20:37 | 1,064 | 1.553963 | 1.728844 | 1.7287 | 0.174881 | 0.000145 | 0.174737 | 0.174881 | -36.521636 | 0.000644 | 0.001475 | 0.001475 | -36.458557 | 0.007177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2670832005650117, -0.0020594374968182, -0.0003143308814683], [0.0128915841329444, 4.614708809013268, -2.662533054311106], [-0.0016234724703349, -0.0009311710868726, 5.327893338447942]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3062471884204605,0.0,0.0006879820557132737],[0.015167694054364658,4.6631634534641515,-2.6871494824494024],[0.0,0.0,5.3787915]],"pbc":[true,true,true],"a":3.30624726,"b":5.38201596,"c":5.3787915,"alpha":119.95257999999998,"bet... | 0.001198 | 0.001475 | [
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cd-251023-38988a190811433397bbffbb556fdce5 | K1 Na1 C1 O3 | K2 Na2 C2 O6 | Cm | 8 | 0.004785 | 2026-02-19 22:16:02 | 1,064 | 1.539741 | 1.543341 | 1.588899 | 0.0036 | 0.045559 | 0.049159 | 0.049159 | -36.928716 | 0.001039 | 0.001037 | 0.001227 | -36.914864 | 0.033664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.879273798304365, 0.1362814629126681, -2.048310897712026], [-1.4620947777242082, 4.0738165437757825, -0.7337614458071918], [0.06139937759495, -0.022170205556326, 5.644160908481374]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.097171467330081,0.0,-2.0947124109616158],[-1.6667527584015007,4.2389312576565406,-0.6998535257170696],[0.0,0.0,5.64970688]],"pbc":[true,true,true],"a":4.60159039,"b":4.60829664,"c":5.64970688,"alpha":98.73520464000002,"beta":... | 0.001101 | 0.001227 | [
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cd-251023-69f152a76322449d95bdae2a13226c97 | Rb3 F3 | Rb4 F4 | Fm-3m | 225 | 0.000019 | 2026-02-19 22:20:56 | 1,064 | 1.48738 | 1.48738 | 1.487448 | 0 | 0.000067 | 0.000067 | 0.000067 | -24.198514 | 0.000639 | 0.000639 | 0.000639 | -24.512386 | 0.000813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.032142025085932, 0.0008407689092094, -1.52800217433e-05], [-2.016068050007681, 3.4921144855204522, 0.0002990356180879], [0.0002329820137432, -0.0003930203663671, 9.873343298023627]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.07670502846343,0.0,-0.00011192980536066178],[-2.03908585460827,3.531079866635427,0.0004903744104376369],[0.0,0.0,9.95637384]],"pbc":[true,true,true],"a":4.07670503,"b":4.07754784,"c":9.95637384,"alpha":89.99310949,"beta":90.0... | 0.000639 | 0.000639 | [
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cd-251109-08a9f812434849b6ac3f4c5301d3ee4e | K1 Ag2 N3 O9 | K2 Ag4 N6 O18 | Cm | 8 | 0.001249 | 2026-02-19 22:22:45 | 1,064 | 1.748636 | 2.004192 | 2.110295 | 0.255557 | 0.106102 | 0.361659 | 0.361659 | -83.420019 | 0.005175 | 0.00933 | 0.011989 | -83.884598 | 0.034622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.801585350345035, 0.0376910350935203, -1.0843983531771861], [0.7785098412762586, 6.000717941943782, -2.550913693913741], [-0.0316675239121096, -0.0331451274814655, 9.47253694193495]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8889357181008726,0.0,-1.0867188449191525],[0.7340899081756967,6.090620680659119,-2.5630011574936846],[0.0,0.0,9.60593245]],"pbc":[true,true,true],"a":4.03791764,"b":6.64857302,"c":9.60593245,"alpha":112.67456264,"beta":105.61... | 0.008832 | 0.011989 | [
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cd-251023-ccb4fae8fe49450095ccf19f85295c66 | Na2 C1 O3 | Na4 C2 O6 | Cm | 8 | 0.001863 | 2026-02-19 22:35:49 | 1,064 | 1.388741 | 1.567387 | 1.579747 | 0.178646 | 0.012361 | 0.191007 | 0.191007 | -37.185761 | 0.00054 | 0.001308 | 0.001424 | -37.024124 | 0.01504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.666607592265112, -0.0037109954402354, 0.0804839796671573], [-1.8681944535456871, 4.066321650489963, -2.8159531289591695], [0.0690546744643531, -0.0027869388721551, 5.5567353096065215]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8540455178753703,0.0,0.0347570563452532],[-1.92329220036229,4.07730313067823,-2.8246853336741364],[0.0,0.0,5.6240168]],"pbc":[true,true,true],"a":3.85420224,"b":5.31999069,"c":5.6240168,"alpha":122.07012605,"beta":89.48330173... | 0.001091 | 0.001424 | [
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cd-251023-544a72b959d0487aa7e566e0fe99c072 | Ga3 N3 | Ga9 N9 | R3m | 160 | 0.000446 | 2026-02-19 22:41:45 | 1,064 | 2.749484 | 2.747606 | 2.795851 | 0.001877 | 0.048245 | 0.046367 | 0.048245 | -36.479066 | 0.055319 | 0.055139 | 0.054617 | -36.935455 | 0.000473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.16439332994456, -1.78537052286e-05, -0.6414034047162652], [-1.516151175702152, 2.777644495145949, 0.6419098092200695], [-0.0010517685910902, 0.0010668456675594, 8.111695316675611]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1527207363197447,0.0,-0.6381264711652657],[-1.5105734119664038,2.7669126593686255,0.638479626822837],[0.0,0.0,8.07541882]],"pbc":[true,true,true],"a":3.21665252,"b":3.2164101,"c":8.07541882,"alpha":78.5503393,"beta":101.44236... | 0.055025 | 0.055319 | [
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cd-251023-470d901624c74b16bef44dd1327e3b9a | Rb1 Al1 F4 | Rb1 Al1 F4 | P4/mmm | 123 | 0.000204 | 2026-02-19 22:43:07 | 1,064 | 1.460308 | 1.460308 | 1.451344 | 0 | 0.008964 | 0.008964 | 0.008964 | -31.984195 | 0.000411 | 0.000411 | 0.000379 | -32.34465 | 0.008331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.701591190416369, -1.13760894541e-05, 0.0066362414647308], [0.0001884875883662, 3.701146599726098, 0.0039289818963533], [-0.0094830157591834, -0.0046342642653436, 6.348918615772272]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7129112982417687,0.0,0.012266239548265966],[0.00020167601141992991,3.7154847746805175,0.006688297891994703],[0.0,0.0,6.40927048]],"pbc":[true,true,true],"a":3.71293156,"b":3.7154908000000004,"c":6.40927048,"alpha":89.89686115... | 0.0004 | 0.000411 | [
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cd-251023-35a57aeb75b446e1ac445b005c04bbe3 | K2 Rb1 F3 | K4 Rb2 F6 | Amm2 | 38 | 0.0079 | 2026-02-19 22:50:27 | 1,064 | 1.423271 | 1.426114 | 1.428951 | 0.002843 | 0.002837 | 0.00568 | 0.00568 | -24.387392 | 0.000597 | 0.000561 | 0.000595 | -24.751802 | 0.008277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.009405017374825, 0.0014124090177441, 0.0073014438146631], [-0.0067102312079016, 4.988614652300606, 2.178996305548458], [-0.0038479771537958, -0.0308728784661297, 6.8632902688045725]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.12558667580133,0.0,0.009623561447795113],[-0.007415421723436207,5.00286618713152,2.1870486954723996],[0.0,0.0,6.8176865]],"pbc":[true,true,true],"a":4.1255979,"b":5.46002812,"c":6.8176865,"alpha":66.38703953,"beta":89.8663490... | 0.000584 | 0.000597 | [
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cd-251023-6553aab0cc9441f1a2db1d26b07ec2cd | K1 Li1 C1 O3 | K1 Li1 C1 O3 | P-6 | 174 | 0.005393 | 2026-02-19 22:51:34 | 1,064 | 1.471972 | 1.633065 | 1.633126 | 0.161094 | 0.000061 | 0.161155 | 0.161155 | -37.98608 | 0.000645 | 0.001378 | 0.001378 | -38.044502 | 0.014373 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.679947245826142, 0.001100710211168, 0.0229522969305839], [-0.0059674391577929, 4.457554513271209, -2.5760160700462236], [0.0091459499757459, 0.0004195605944913, 5.1482665090838555]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8596852150642253,0.0,0.016192253533622192],[-0.002785459870475161,4.444751361555324,-2.5783492639925196],[0.0,0.0,5.15221431]],"pbc":[true,true,true],"a":3.8597191800000004,"b":5.13845379,"c":5.15221431,"alpha":120.1175235,"b... | 0.001134 | 0.001378 | [
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cd-251023-304cb3a5df6b4dd3b1a3fc130406d227 | K1 B4 O3 F7 | K1 B4 O3 F7 | P1 | 1 | 0.00192 | 2026-02-19 22:50:52 | 1,064 | 1.417145 | 1.404849 | 1.41845 | 0.012296 | 0.013601 | 0.001305 | 0.013601 | -96.020379 | 0.000459 | 0.000463 | 0.000493 | -96.524704 | 0.033825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.253421424500407, -0.0857157157964705, -0.3804381140748354], [1.0799881475165092, 5.2187744257284745, 0.2915775506863014], [-0.0382490400122269, -0.0498614071268928, 7.6577164840655145]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.467372457264325,0.0,-0.3611735857845285],[1.213554672842296,5.241097222761279,0.33800325975667944],[0.0,0.0,7.83300572]],"pbc":[true,true,true],"a":5.479289,"b":5.390367449999999,"c":7.83300572,"alpha":86.40490672,"beta":93.7... | 0.000472 | 0.000493 | [
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cd-251023-6598edd3fb164a5a9abab440b0c22ab4 | K3 F3 | K6 F6 | Cmmm | 65 | 0.007219 | 2026-02-19 22:51:16 | 1,064 | 1.405561 | 1.407977 | 1.410603 | 0.002417 | 0.002625 | 0.005042 | 0.005042 | -24.63051 | 0.000569 | 0.000533 | 0.000532 | -25.037888 | 0.005836 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.963822457095617, -0.001942339318805, -0.0049942232567415], [-0.0008010624509871, 4.878567991927032, -2.1149507716263125], [0.0001363431361577, 0.0123101974021447, 6.721389361490385]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.004503745366208,0.0,-0.005066156957150192],[0.0016200883340843487,4.897305036328494,-2.1233882251381555],[0.0,0.0,6.71973177]],"pbc":[true,true,true],"a":4.00450695,"b":5.3378251,"c":6.71973177,"alpha":113.44073409,"beta":90.... | 0.000545 | 0.000569 | [
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cd-251023-035f6e9faf9f417b98fdd1f2509bac56 | Ca1 B2 O3 F2 | Ca1 B2 O3 F2 | P31m | 157 | 0.007704 | 2026-02-20 06:35:06 | 1,064 | 1.679911 | 1.679911 | 1.689083 | 0 | 0.009172 | 0.009172 | 0.009172 | -56.960674 | 0.000804 | 0.000804 | 0.000858 | -57.17963 | 0.006688 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.427751238860902, -7.76820324131e-05, -0.0001827355580919], [-2.213823315538253, 3.8356791229750598, -0.0020773071013735], [7.55068149377e-05, 0.0003046063905269, 4.5085878153099985]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.442289822392622,0.0,-0.0002599776081004588],[-2.2210248790821168,3.8471240622559026,-0.002327893201453545],[0.0,0.0,4.56611051]],"pbc":[true,true,true],"a":4.44228983,"b":4.44222022,"c":4.56611051,"alpha":90.03002518,"beta":9... | 0.000822 | 0.000858 | [
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cd-251023-592c3c3d8851469eace709ece1e8a475 | K2 S1 O2 F2 | K2 S1 O2 F2 | P1 | 1 | 0.009208 | 2026-02-20 05:56:53 | 1,064 | 1.484824 | 1.51519 | 1.528202 | 0.030367 | 0.013012 | 0.043378 | 0.043378 | -33.82982 | 0.001111 | 0.001419 | 0.001243 | -34.164829 | 0.031967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.854325365029512, 0.0795652749730735, -0.1832915600446696], [0.0667815421202841, 6.253863547598934, 1.5983640046472614], [0.2193371162309456, -0.0379605927125293, 6.328959256678909]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9104169601907373,0.0,-0.3221612602672387],[-0.11872893893871383,6.362827810500871,1.6726082054009923],[0.0,0.0,6.45763482]],"pbc":[true,true,true],"a":3.92366521,"b":6.58006782,"c":6.45763482,"alpha":75.27421888,"beta":94.709... | 0.001258 | 0.001419 | [
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cd-251023-de578bf9e8524ad7b5d88eb1eadf983f | K1 Na1 S1 O4 | K1 Na1 S1 O4 | P1 | 1 | 0.006041 | 2026-02-20 04:37:47 | 1,064 | 1.549258 | 1.561314 | 1.55 | 0.012056 | 0.011314 | 0.000742 | 0.012056 | -39.016501 | 0.000775 | 0.000801 | 0.000806 | -39.014462 | 0.034577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7248769963877795, 0.0511821774334332, -1.1411537197205759], [-1.7285142769528596, 4.717633517490132, -2.705239094490284], [0.06912638474438, -0.0583825671676499, 4.932165423412203]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.788898188967982,0.0,-1.2459981188528921],[-1.7460423389310633,4.7911629268216895,-2.7139133157233846],[0.0,0.0,5.09626583]],"pbc":[true,true,true],"a":4.94833883,"b":5.776610730000001,"c":5.09626583,"alpha":118.02200695000002... | 0.000794 | 0.000806 | [
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cd-251029-9d677fb1c80e4e9aa05987947d0d774a | Na6 C2 O6 F2 | Na6 C2 O6 F2 | Cm | 8 | 0.002762 | 2026-02-20 01:04:38 | 1,064 | 1.52217 | 1.522268 | 1.517992 | 0.000099 | 0.004276 | 0.004177 | 0.004276 | -91.061929 | 0.001051 | 0.001051 | 0.000988 | -90.766357 | 0.028013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.531948916552755, 0.0637831858084093, -0.482742144756305], [0.0574389965327538, 4.533766336711263, 0.475438057917942], [-0.0061601977661522, 0.0166248439257516, 9.168628998339768]], "pbc": [true, true, true], "a": 4.55... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.664742743169081,0.0,-0.49333599823203106],[-0.007046504290022021,4.663832122062115,0.4804140820152073],[0.0,0.0,9.42462028]],"pbc":[true,true,true],"a":4.69075743,"b":4.688515480000001,"c":9.42462028,"alpha":84.11880045,"beta... | 0.00103 | 0.001051 | [
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cd-251023-4008c7bf27d649c0a7629b38e8fd3a85 | Na3 N1 O3 | Na6 N2 O6 | Amm2 | 38 | 0.005498 | 2026-02-20 05:57:04 | 1,064 | 2.834266 | 3.198143 | 3.256115 | 0.363877 | 0.057972 | 0.421849 | 0.421849 | -34.266166 | 0.443695 | 0.710928 | 0.738165 | -34.09724 | 0.007661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.446340500228987, -0.0017860290026802, -0.0002662145778004], [-0.0081648281011733, 4.512205540127452, -0.6035301385058953], [-0.0005390129600033, -0.0576165577257992, 4.555172600131912]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.56919429119143,0.0,0.00028371842360405176],[-0.0066317064787945225,4.639571089028923,-0.5600729407223944],[0.0,0.0,4.66957841]],"pbc":[true,true,true],"a":4.5691943,"b":4.673258560000001,"c":4.66957841,"alpha":96.88323459,"be... | 0.630929 | 0.738165 | [
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cd-251023-5766ca431a784a0c8ea7682ac37607b9 | Li5 B3 O7 F1 | Li5 B3 O7 F1 | P1 | 1 | 0.006605 | 2026-02-20 07:12:00 | 1,064 | 1.574701 | 1.504531 | 1.44883 | 0.070171 | 0.055701 | 0.125871 | 0.125871 | -102.081928 | 0.057312 | 1.641375 | 0.718407 | -102.282928 | 0.009885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1357451782289427, -0.0063897770407101, 0.3382453056282104], [-0.0420061475156772, 4.916771356526367, 0.1306032039797443], [0.0336800583803989, -0.0042170087168799, 9.563320450783895]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.172676450770769,0.0,0.3319789736255599],[-0.03312873135938469,4.9430561645652356,0.13482923215621548],[0.0,0.0,9.70227009]],"pbc":[true,true,true],"a":3.18999779,"b":4.94500563,"c":9.70227009,"alpha":88.43759461,"beta":84.026... | 0.805698 | 1.641375 | [
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cd-251023-3394f833256545eeb7b5d11522b3695d | Al2 In2 N4 | Al2 In2 N4 | Pmc2_1 | 26 | 0.009791 | 2026-02-20 10:05:28 | 1,064 | 2.988921 | 2.779143 | 2.719844 | 0.209779 | 0.059298 | 0.269077 | 0.269077 | -50.705328 | 0.630595 | 0.066585 | 0.045315 | -51.225838 | 0.009491 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.317541078397398, 0.0004832527396147, 0.000687746218578], [-0.0006717241131545, 5.426305641227326, -0.0013478902311687], [-0.0014153116487494, 0.0011555325063357, 5.824818566636261]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.324357763760371,0.0,0.001495179506488449],[-0.0014661696335390938,5.408238678165606,-0.00242371245926527],[0.0,0.0,5.82880353]],"pbc":[true,true,true],"a":3.3243581,"b":5.408239420000001,"c":5.82880353,"alpha":90.025677209999... | 0.247499 | 0.630595 | [
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cd-251023-1f4d51fb5cc349479431aae02c3fef64 | Na1 P1 O2 F2 | Na2 P2 O4 F4 | C2 | 5 | 0.005001 | 2026-02-20 00:59:00 | 1,064 | 1.536945 | 1.489161 | 1.471462 | 0.047784 | 0.017699 | 0.065483 | 0.065483 | -34.69428 | 0.000813 | 0.000672 | 0.000612 | -34.872658 | 0.024247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.084909511305128, -0.0444841432392283, 0.5370267627745301], [-2.9447829646353583, 3.602524518676014, -2.4310713429522686], [-0.0877614602476339, -0.0645660251847892, 4.562116766022082]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.151080885906923,0.0,0.6475424612891916],[-2.9975282170291813,3.691085574776323,-2.4866709539835847],[0.0,0.0,4.65616195]],"pbc":[true,true,true],"a":5.19162263,"b":5.365894199999999,"c":4.65616195,"alpha":117.60811458,"beta":... | 0.000699 | 0.000813 | [
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cd-251023-bde5c6ff24e54c5194e369ff684f8a07 | Pb1 C2 O5 | Pb1 C2 O5 | P1 | 1 | 0.009416 | 2026-02-20 07:17:29 | 1,064 | 1.890479 | 2.036668 | 1.863386 | 0.146189 | 0.173281 | 0.027092 | 0.173281 | -57.166723 | 0.003121 | 0.003977 | 0.003005 | -57.192062 | 0.023589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.373887007400281, -0.0169611983517345, -0.4723984640520845], [-1.0215969071498914, 4.739360682473601, -0.4188487058354545], [-0.1236237133373735, -0.0087154285593383, 5.209446949255161]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.406183527715635,0.0,-0.3853364922354534],[-1.0217848129152258,4.70282419034867,-0.4480197132514125],[0.0,0.0,5.38880648]],"pbc":[true,true,true],"a":4.42300096,"b":4.83335507,"c":5.38880648,"alpha":95.31857070999999,"beta":94... | 0.003368 | 0.003977 | [
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cd-251027-8d19f1ad4deb400fb0eb713c05afe2e2 | Rb1 Na1 N5 | Rb1 Na1 N5 | P2/m | 10 | 0.005989 | 2026-02-20 06:15:54 | 1,064 | 1.513095 | 2.241929 | 1.84823 | 0.728833 | 0.393699 | 0.335134 | 0.728833 | -44.28502 | 0.152502 | 0.26785 | 0.271205 | -44.503189 | 0.033714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.82026213413626, 0.0005676442213354, 0.004755828184819], [-0.0014131079373494, 5.399614617864028, 0.2090697480286061], [-0.0041233424582709, 0.1128204528327758, 6.209729369636099]], "pbc": [true, true, true], "a": 3.82... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.049146996984218,0.0,0.00738965287929698],[-0.002023312607459075,5.493641510289769,0.11136888722807547],[0.0,0.0,6.26434051]],"pbc":[true,true,true],"a":4.04915374,"b":5.49477062,"c":6.26434051,"alpha":88.83864048,"beta":89.89... | 0.230519 | 0.271205 | [
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0.0404712... | 8 | 8 | 0.712452 | 0.183355 | 0.748718 | 0.159689 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=699-step=13300.ckpt |
cd-251023-6a8909a18ce043729af9bc2bf78da360 | K2 B3 F11 | K2 B3 F11 | P1 | 1 | 0.001394 | 2026-02-20 04:59:58 | 1,064 | 1.367662 | 1.366089 | 1.366602 | 0.001573 | 0.000512 | 0.001061 | 0.001573 | -88.973397 | 0.000292 | 0.000293 | 0.000293 | -89.875557 | 0.061053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8232238643373195, -0.0464369975460625, -0.5086267062618353], [-0.0682258495469156, 4.663422595286867, 1.0572386788140367], [-0.1084127656767265, 0.0012948143647355, 10.187360936653729]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.888984715585157,0.0,-0.4682959731858177],[-0.011980188613935018,4.737345831107222,1.0803758477953562],[0.0,0.0,10.41526458]],"pbc":[true,true,true],"a":4.91136159,"b":4.858991769999999,"c":10.41526458,"alpha":77.15315625,"bet... | 0.000293 | 0.000293 | [
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cd-251023-d15aafa2524e43af8d9804f347e7aaf0 | K4 F4 | K4 F4 | Fm-3m | 225 | 0.00002 | 2026-02-20 06:27:38 | 1,064 | 1.436524 | 1.436524 | 1.436454 | 0 | 0.00007 | 0.00007 | 0.00007 | -33.186057 | 0.000522 | 0.000522 | 0.000522 | -33.72908 | 0.000385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.381463944284012, 3.89114413481e-05, 3.53391197106e-05], [0.0001696077733864, 5.3842092690476955, -0.0003205302702201], [0.0003595167348737, -0.0010838338990531, 5.382727323059218]], "pbc": [true, true, true], "a": 5.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.419389810179137,0.0,-0.00032626089431354],[0.00013169446606639662,5.419323873900492,0.0007685697041661359],[0.0,0.0,5.41931532]],"pbc":[true,true,true],"a":5.41938982,"b":5.419323930000001,"c":5.41931532,"alpha":89.9918743,"b... | 0.000522 | 0.000522 | [
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cd-251023-97eb02b55a724ba08c9ebfcc9670ac06 | K1 Na1 P1 O3 F1 | K1 Na1 P1 O3 F1 | P1 | 1 | 0.006323 | 2026-02-20 05:42:50 | 1,064 | 1.464445 | 1.446686 | 1.454888 | 0.017759 | 0.008202 | 0.009557 | 0.017759 | -41.004396 | 0.000751 | 0.000691 | 0.000722 | -41.073189 | 0.025031 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.118266813644495, -0.0043329845860399, -2.942826265981122], [-1.4280028841550354, 4.479792437506644, -2.2607541461519802], [-0.0773348553470614, 0.0812501411283261, 5.691232511733121]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.141557391613553,0.0,-2.921620040803263],[-1.511354360032355,4.602269703903707,-2.384705042137584],[0.0,0.0,5.7851851]],"pbc":[true,true,true],"a":5.91366858,"b":5.39924963,"c":5.7851851,"alpha":116.21070066,"beta":119.6068146... | 0.000721 | 0.000751 | [
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cd-251023-f6cc6cd5b3154cdeadbdb5a8e1f865e0 | Rb1 Ca1 C1 O3 F1 | Rb1 Ca1 C1 O3 F1 | P-6m2 | 187 | 0.003669 | 2026-02-20 00:54:48 | 1,064 | 1.542433 | 1.684281 | 1.68434 | 0.141848 | 0.000059 | 0.141907 | 0.141907 | -45.644442 | 0.000648 | 0.001336 | 0.001336 | -45.81678 | 0.003242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.613143057274573, 0.0013219010513284, -0.0061640140474348], [-0.0097735571446435, 4.493754725422932, -2.59374201709062], [0.0015129218481944, -0.0003577835129633, 5.189200570433994]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6336071910484105,0.0,-0.00754261348302324],[-0.010350844525676774,4.507917323857839,-2.605248946024554],[0.0,0.0,5.21285152]],"pbc":[true,true,true],"a":4.63361333,"b":5.20660617,"c":5.21285152,"alpha":120.02472881000001,"bet... | 0.001107 | 0.001336 | [
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cd-251023-e9f957dfe0c9444a855252ac5a997eed | Sr1 B2 O3 F2 | Sr1 B2 O3 F2 | P3 | 143 | 0.005602 | 2026-02-20 07:42:56 | 1,064 | 1.687958 | 1.688046 | 1.644962 | 0.000089 | 0.043084 | 0.042995 | 0.043084 | -56.890878 | 0.000829 | 0.000829 | 0.00079 | -57.039963 | 0.012427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.399816723126923, -0.0001985630706229, -0.0002471368658543], [-2.1996221639578426, 3.810039922689925, 0.0041878932874428], [-0.0022608598103588, -0.0033528003270913, 5.090800394487036]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.401981679397799,0.0,0.0016800506359862693],[-2.2005301520789624,3.8131964628583352,0.005829101788951481],[0.0,0.0,5.23244419]],"pbc":[true,true,true],"a":4.401982,"b":4.402594030000001,"c":5.23244419,"alpha":89.92413949,"beta... | 0.000816 | 0.000829 | [
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cd-251023-24c7088deeab406eacd92d85abb4fae5 | K1 Na2 N1 O3 | K1 Na2 N1 O3 | Pmm2 | 25 | 0.009312 | 2026-02-20 01:04:52 | 1,064 | 1.843469 | 1.709897 | 1.806018 | 0.133572 | 0.096121 | 0.037451 | 0.133572 | -33.982936 | 1.234819 | 1.021787 | 1.329887 | -33.917282 | 0.010998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.378137872664905, -0.0026920487464717, -0.0040828895290567], [-0.0004661738739566, 4.4161996209919945, 0.0033831493068953], [-0.0014048497296906, 0.007027834740418, 4.4912294260475285]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.513203140294823,0.0,-0.0024619652559141076],[0.0017619369203170825,4.489121172688963,-0.0034963171272150624],[0.0,0.0,4.59936686]],"pbc":[true,true,true],"a":5.51320369,"b":4.48912288,"c":4.59936686,"alpha":90.04462435999999,... | 1.195498 | 1.329887 | [
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cd-251023-8280b7b813804695995c6271d0f0bc87 | Cs1 Rb2 F4 | Cs2 Rb4 F8 | Amm2 | 38 | 0.008065 | 2026-02-20 04:46:54 | 1,064 | 1.400468 | 1.494001 | 1.412233 | 0.093534 | 0.081768 | 0.011765 | 0.093534 | -25.933876 | 0.030168 | 0.074431 | 0.036078 | -26.255259 | 0.027464 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1467069480123415, -0.0010839304325319, 0.0008156032033732], [-0.0022748470997769, 5.502290573747849, -4.952257849740335], [0.0019623492269864, -0.0432485567018455, 7.414939095783542]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.217286800599713,0.0,-0.0002815802025096359],[0.0004750783467213551,5.566183994197494,-4.943252639033141],[0.0,0.0,7.44992037]],"pbc":[true,true,true],"a":4.21728681,"b":7.44433685,"c":7.44992037,"alpha":131.60784597,"beta":90... | 0.046892 | 0.074431 | [
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cd-251023-f187906950d84e5e86be9adcf1d51606 | K2 Ca1 F4 | K4 Ca2 F8 | Amm2 | 38 | 0.009431 | 2026-02-20 04:57:49 | 1,064 | 1.447861 | 1.446375 | 1.440868 | 0.001486 | 0.005507 | 0.006993 | 0.006993 | -33.547517 | 0.000553 | 0.000588 | 0.000555 | -34.060879 | 0.023577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.569620172405064, 0.0008400048086831, 0.0014010647246179], [0.0002869071179762, 5.7006948649587, -3.160517545937279], [-0.0020947362525529, -0.1326642213471494, 6.484141479239194]], "pbc": [true, true, true], "a": 3.56... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5745601781018346,0.0,0.002581134055270919],[-0.0021186619219849723,5.679577866346865,-3.120186532558896],[0.0,0.0,6.6402707]],"pbc":[true,true,true],"a":3.5745611099999994,"b":6.48021398,"c":6.6402707,"alpha":118.78304708,"be... | 0.000565 | 0.000588 | [
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cd-251207-c23734f099ca48759236573f5ae70c13 | Na2 N5 | Na2 N5 | P1 | 1 | 0.003338 | 2026-02-20 07:24:56 | 1,064 | 2.169653 | 1.949706 | 2.359492 | 0.219947 | 0.409786 | 0.189839 | 0.409786 | -32.897538 | 1.241166 | 1.450398 | 2.435037 | -44.810455 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.526876491341565, -0.1338847486148589, 0.5507409595698067], [-1.667341935961323, 3.6425030051569984, 0.1716185649405143], [2.1778901243890676, -0.2276037573455933, 8.215986452176793]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6250529705770593,0.0,0.002581843250187075],[-1.808138017059346,3.1709117469789097,0.5395098096810563],[0.0,0.0,9.29402688]],"pbc":[true,true,true],"a":3.62505389,"b":3.68986656,"c":9.29402688,"alpha":81.59241977,"beta":89.959... | 1.708867 | 2.435037 | [
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0.02800... | [
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-0.0966584... | 8 | 6 | 0.973056 | 0.154713 | 0.672467 | 0.847768 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=569-step=22230.ckpt |
cd-251023-6a4cf5a4a8114d498a0bf4835042516a | P2 O5 | P2 O5 | P6mm | 183 | 0.005758 | 2026-02-20 05:37:56 | 1,064 | 1.677886 | 1.587986 | 1.588049 | 0.0899 | 0.000063 | 0.089837 | 0.0899 | -48.82002 | 0.001103 | 0.000882 | 0.000882 | -48.9491 | 0.018873 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.832198552047212, 0.006029654175072, -0.0479803229901541], [-0.0257181927478069, 4.299347755460616, -2.480206009119607], [0.0160192301479345, -0.0016633729321327, 4.964300238099413]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.093698024921885,0.0,-0.06405692457114005],[-0.02416429133144443,4.309117125593549,-2.482972075992387],[0.0,0.0,4.97288133]],"pbc":[true,true,true],"a":5.09410079,"b":4.973351450000001,"c":4.97288133,"alpha":119.95074334,"beta... | 0.000955 | 0.001103 | [
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cd-251023-6cf1743229a44aea9f30a596e80dafb1 | K2 Na6 F8 | K2 Na6 F8 | Pmm2 | 25 | 0.002898 | 2026-02-20 02:38:14 | 1,064 | 1.37971 | 1.379964 | 1.37855 | 0.000254 | 0.001414 | 0.00116 | 0.001414 | -67.779875 | 0.000507 | 0.000507 | 0.000508 | -67.996674 | 0.011614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3648797456455037, -2.89057557657e-05, -0.0029757948052395], [4.6830510054e-06, 4.72271253455547, 1.20487937096e-05], [0.0011435521854223, 0.0010471732226447, 14.22699758362087]], "pbc": [true, true, true], "a": 3.3648... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.455637506987857,0.0,-0.0033076630387259224],[0.00004944004127736976,4.819417237679263,-0.0003410472527084368],[0.0,0.0,14.50078017]],"pbc":[true,true,true],"a":3.45563909,"b":4.81941725,"c":14.50078017,"alpha":90.00405455,"be... | 0.000507 | 0.000508 | [
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cd-251023-15d9762cd147475e91eed40b26a0c00f | Rb3 F4 | Rb3 F4 | P1 | 1 | 0.003723 | 2026-02-20 01:47:45 | 1,064 | 1.271756 | 1.369791 | 1.320292 | 0.098034 | 0.049499 | 0.048535 | 0.098034 | -26.143695 | 0.155769 | 0.051249 | 0.044384 | -26.542488 | 0.010562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298039492568677, -0.06652247683135, 0.3603023534669759], [-0.3546648520598404, 5.191479049133998, 2.356903663015616], [-0.0450630567229709, -0.0315931032159471, 7.1732805845551475]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.387369531054534,0.0,0.38644160423926754],[-0.2678361881800644,5.229731422937316,2.3712310797281666],[0.0,0.0,7.15277599]],"pbc":[true,true,true],"a":4.40435563,"b":5.74844012,"c":7.15277599,"alpha":65.6380272,"beta":84.966350... | 0.083801 | 0.155769 | [
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cd-251023-576df2726eaa4d1da9958d11aa8529ca | Ga4 N4 | Ga4 N4 | F-43m | 216 | 0.000996 | 2026-02-20 10:04:03 | 1,064 | 2.720081 | 2.720416 | 2.720211 | 0.000335 | 0.000205 | 0.00013 | 0.000335 | -48.607519 | 0.063583 | 0.06374 | 0.063635 | -49.204941 | 0.000035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.565322908859106, -8.78514007733e-05, -0.0001150221007528], [0.0002019005718183, 4.564864205686173, 0.0001192588802888], [-0.0003006574201787, -0.0002576310342449, 4.565147477423294]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.544352946243771,0.0,0.00018476812484806844],[0.0002884434412027475,4.544332805357493,0.0003751904639500466],[0.0,0.0,4.54457392]],"pbc":[true,true,true],"a":4.54435295,"b":4.54433283,"c":4.54457392,"alpha":89.99526953,"beta":... | 0.063653 | 0.06374 | [
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cd-251116-8ca07d716e514736818e2b584daf1003 | K2 Na1 P3 O8 F2 | K2 Na1 P3 O8 F2 | P1 | 1 | 0.005078 | 2026-02-20 01:54:16 | 1,064 | 1.536457 | 1.538733 | 1.552579 | 0.002276 | 0.013845 | 0.016122 | 0.016122 | -99.140181 | 0.000846 | 0.000812 | 0.00087 | -99.459396 | 0.037271 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.695090443764028, 0.1036180727516671, -0.5072773360590294], [-0.1507009579232199, 5.988280684927545, 0.7739832439132039], [0.0595845405354667, -0.027147924277873, 9.07591852210744]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.784627983282095,0.0,-0.5442650035317966],[-0.29382656950957875,6.248483925679661,0.8028006623145498],[0.0,0.0,9.18036345]],"pbc":[true,true,true],"a":4.81548433,"b":6.30669282,"c":9.18036345,"alpha":82.68678124000002,"beta":9... | 0.000843 | 0.00087 | [
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cd-251023-e58aa5b277154a7ebe5f2c68ae1f8558 | K2 Na1 F3 | K2 Na1 F3 | P-3m1 | 164 | 0.005277 | 2026-02-20 00:29:10 | 1,064 | 1.428951 | 1.428986 | 1.432446 | 0.000035 | 0.00346 | 0.003495 | 0.003495 | -25.019813 | 0.000525 | 0.000525 | 0.000558 | -25.320766 | 0.009608 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.597844259307426, -0.0008495289461968, -0.001497763406532], [-1.7918391222920693, 3.1170153920387116, 0.0011277631153323], [0.0058556777165007, 0.0005218706748474, 8.96504767109205]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6631795777340463,0.0,-0.0038964302811281366],[-1.8236291902793962,3.1734322484755464,0.002140338101046253],[0.0,0.0,9.04037603]],"pbc":[true,true,true],"a":3.66318165,"b":3.6600956599999996,"c":9.04037603,"alpha":89.96649477,... | 0.000536 | 0.000558 | [
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cd-251023-4f094aed3dc14ba58318a2f7fc3dc3b5 | K1 Rb1 S1 O4 | K1 Rb1 S1 O4 | P1 | 1 | 0.007618 | 2026-02-20 01:59:57 | 1,064 | 1.564065 | 1.566748 | 1.573785 | 0.002683 | 0.007037 | 0.00972 | 0.00972 | -38.67824 | 0.000799 | 0.000798 | 0.000826 | -38.799767 | 0.025357 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.098224897453845, 0.0050775485014502, 0.9324254496862766], [1.463572094149738, 4.215440620971846, -2.547309833656231], [0.0606275067333852, 0.0403145911345243, 6.145146479887276]], "pbc": [true, true, true], "a": 5.182... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.166832734518319,0.0,0.8878389302510531],[1.5122974224975405,4.341132668890051,-2.6080774021487225],[0.0,0.0,6.18664445]],"pbc":[true,true,true],"a":5.242558389999999,"b":5.285313999999999,"c":6.18664445,"alpha":119.56808211,"... | 0.000808 | 0.000826 | [
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cd-251023-60bda2e57a6a46739d057d84489b00c0 | Rb2 P1 O2 F3 | Rb4 P2 O4 F6 | Cm | 8 | 0.007339 | 2026-02-20 07:03:06 | 1,064 | 1.490839 | 1.526368 | 1.503696 | 0.03553 | 0.022673 | 0.012857 | 0.03553 | -42.516382 | 0.000671 | 0.000753 | 0.000698 | -42.831356 | 0.032779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913780517445537, 0.0447994014382087, 0.220224880575386], [0.0791078951339362, 5.086353915624776, -2.6088873133038257], [0.1276304817128889, -0.056203098102967, 6.17875749596085]], "pbc": [true, true, true], "a": 4.918... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.001767173086869,0.0,0.12159060550471866],[0.08729889764469233,5.120678864852892,-2.633108765563657],[0.0,0.0,6.3419824]],"pbc":[true,true,true],"a":5.00324486,"b":5.75866607,"c":6.3419824,"alpha":117.20933491,"beta":88.607440... | 0.000707 | 0.000753 | [
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cd-251023-d118fd0964a74efeb5ea64073bbbef43 | Cs2 Rb1 F3 | Cs4 Rb2 F6 | Amm2 | 38 | 0.008096 | 2026-02-20 00:40:08 | 1,064 | 1.508675 | 1.51977 | 1.514827 | 0.011095 | 0.004943 | 0.006152 | 0.011095 | -23.711488 | 0.000795 | 0.000822 | 0.000792 | -23.934551 | 0.010512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40732851937967, 0.0008231105728873, 0.001474189480342], [0.0286954019755568, 6.794688896615027, -2.9482227994594576], [-0.0007358218346966, 0.0011261457971009, 5.905301546699697]], "pbc": [true, true, true], "a": 4.40... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.492361809148635,0.0,0.002056810540823608],[0.027674766136301505,6.783573361190797,-2.9651766264404],[0.0,0.0,5.93671447]],"pbc":[true,true,true],"a":4.49236228,"b":7.403371250000001,"c":5.93671447,"alpha":113.61050755,"beta":... | 0.000803 | 0.000822 | [
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cd-251023-2add245e76ba4c97960a611a7d738d3f | Rb2 Ca1 F4 | Rb4 Ca2 F8 | I4/mmm | 139 | 0.0006 | 2026-02-20 05:54:41 | 1,064 | 1.476008 | 1.476144 | 1.480473 | 0.000135 | 0.004329 | 0.004465 | 0.004465 | -33.619293 | 0.000576 | 0.000576 | 0.000608 | -34.067802 | 0.007565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.276935450300253, 0.0020635891101843, -1.2945386323602788], [-0.3906438057506081, 4.2622337994869905, -1.283213686617725], [0.0107685090072947, -0.0078774999454024, 7.780051540035159]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.297263940125561,0.0,-1.3071199096855275],[-0.39129711579196014,4.2864547892813825,-1.2848959642406212],[0.0,0.0,7.81990469]],"pbc":[true,true,true],"a":4.49166337,"b":4.4919668,"c":7.81990469,"alpha":106.62120785,"beta":106.9... | 0.000587 | 0.000608 | [
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cd-251023-5958ee7574094ec2a660fe791387b59a | Cs2 P1 O3 F1 | Cs2 P1 O3 F1 | P3m1 | 156 | 0.009087 | 2026-02-20 04:28:22 | 1,064 | 1.595713 | 1.639909 | 1.639939 | 0.044196 | 0.00003 | 0.044226 | 0.044226 | -40.115878 | 0.000909 | 0.001098 | 0.001098 | -40.280956 | 0.037728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.839749400910255, 0.0006301400729662, -0.0005210316081016], [0.0055630246706219, 5.287976957698483, -3.0516105258892128], [-0.0011378960384106, -0.0009952341919541, 6.105212654475859]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9405797247961925,0.0,0.0003875967666069281],[0.004386002349897081,5.385085952730152,-3.102571137609711],[0.0,0.0,6.20892545]],"pbc":[true,true,true],"a":4.94057974,"b":6.21491091,"c":6.20892545,"alpha":119.94801868000002,"bet... | 0.001035 | 0.001098 | [
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cd-251023-496301ac950841f58579ccad5c83f510 | K2 Rb1 F4 | K2 Rb1 F4 | Pm | 6 | 0.0083 | 2026-02-20 03:06:01 | 1,064 | 1.300976 | 1.314116 | 1.305977 | 0.01314 | 0.008139 | 0.005001 | 0.01314 | -26.419354 | 0.033744 | 0.108628 | 0.052681 | -26.835999 | 0.032418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9565792150325763, -0.001680967392686, 0.0035031761696962], [0.0014477868381181, 5.592980954109211, -3.836033771487185], [0.0003920176954049, -0.1608712690153353, 6.895636187525327]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.925343529186725,0.0,0.0032805225064131303],[0.003960348612652039,5.694897435441336,-3.7199035907712386],[0.0,0.0,6.92490641]],"pbc":[true,true,true],"a":3.9253449,"b":6.802172829999999,"c":6.92490641,"alpha":123.1525390600000... | 0.065018 | 0.108628 | [
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cd-251201-7063b851326f4b4c818ad81df5720fff | Rb2 Sn1 F4 | Rb4 Sn2 F8 | Amm2 | 38 | 0.002684 | 2026-02-20 01:40:37 | 1,064 | 1.645391 | 1.593645 | 1.608293 | 0.051746 | 0.014648 | 0.037098 | 0.051746 | -30.765065 | 0.003434 | 0.002416 | 0.002518 | -31.295742 | 0.01394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34749945968721, 0.0074553764635872, -0.0080559503025262], [-0.0167108550420521, 6.053185972623447, -2.3253717364400885], [0.0117835614207534, -0.0512099415124615, 6.474624438521656]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.372274104382294,0.0,-0.016195648329634327],[-0.02297857182721589,6.164804796076178,-2.318774965140215],[0.0,0.0,6.59227772]],"pbc":[true,true,true],"a":4.3723041,"b":6.58650617,"c":6.59227772,"alpha":110.61271152,"beta":90.21... | 0.002789 | 0.003434 | [
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cd-251029-5dcddf1cc885400b9c3100de8e0e0048 | Cs1 K1 C1 O2 F2 | Cs2 K2 C2 O4 F4 | Amm2 | 38 | 0.004438 | 2026-02-20 03:16:00 | 1,064 | 1.445856 | 1.578227 | 1.544539 | 0.132371 | 0.033688 | 0.098683 | 0.132371 | -39.168787 | 0.000519 | 0.001109 | 0.000939 | -39.301315 | 0.012418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.15660185648508, -0.0010953350622529, 7.30448261848e-05], [0.0130246852112356, 4.919059273072271, -2.854814033554476], [-0.0030942103410818, 0.0005834312148321, 5.6643526122356365]], "pbc": [true, true, true], "a": 5.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.157303051068905,0.0,0.0028706550089825944],[0.012489950508627662,4.971441029253216,-2.8840158657014947],[0.0,0.0,5.72129555]],"pbc":[true,true,true],"a":5.15730385,"b":5.747428070000001,"c":5.72129555,"alpha":120.118656870000... | 0.000855 | 0.001109 | [
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cd-251023-d8e00f7c5d4e4f6d8290a7381ed8da8a | K3 S1 O3 F1 | K9 S3 O9 F3 | R3m | 160 | 0.004711 | 2026-02-20 06:59:40 | 1,064 | 1.623823 | 1.6245 | 1.623454 | 0.000677 | 0.001047 | 0.00037 | 0.001047 | -39.698545 | 0.001324 | 0.001323 | 0.001294 | -40.005981 | 0.054877 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.255867036150284, 0.1918242333688641, 0.1470768561300805], [0.154299411720521, 5.258003993857942, -0.1454297222162901], [0.2014385039134853, -0.203141316232228, 5.252224178093548]], "pbc": [true, true, true], "a": 5.26... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.377533818819819,0.0,-0.0558678578262857],[-0.03838863988934197,5.37855398304842,0.06062151469184041],[0.0,0.0,5.37940813]],"pbc":[true,true,true],"a":5.37782402,"b":5.3790325900000004,"c":5.37940813,"alpha":89.35426484,"beta"... | 0.001314 | 0.001324 | [
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cd-251023-021edb5cb2e445f5a8896bfc74a8cb7e | Cs2 C1 O3 | Cs4 C2 O6 | Amm2 | 38 | 0.005837 | 2026-02-20 01:09:38 | 1,064 | 1.556053 | 1.651969 | 1.652242 | 0.095916 | 0.000272 | 0.096189 | 0.096189 | -35.986542 | 0.000996 | 0.001574 | 0.001604 | -36 | 0.022708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.108398865061247, 0.0037664470447436, 0.0199555369181169], [-0.0281236577015297, 6.095099941505267, -0.2964142675019427], [-0.0052212681584881, -0.034744546886345, 6.076675133468047]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1841681430231725,0.0,0.023906834459865613],[-0.034816771418754715,6.180103501061682,-0.26694519378613596],[0.0,0.0,6.19498067]],"pbc":[true,true,true],"a":4.18423644,"b":6.185964049999999,"c":6.19498067,"alpha":92.47327399,"b... | 0.001391 | 0.001604 | [
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cd-251023-97df39de893846c18ad84943b992a50e | Cs1 K2 Rb1 F4 | Cs2 K4 Rb2 F8 | C2/m | 12 | 0.001844 | 2026-02-20 06:39:16 | 1,064 | 1.500833 | 1.5004 | 1.498766 | 0.000433 | 0.001634 | 0.002067 | 0.002067 | -32.47252 | 0.000666 | 0.000666 | 0.000701 | -32.945667 | 0.004903 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8116189770321283, -0.0010127297545108, 1.1474566811413018], [0.3477219085605084, 6.803335133668108, -1.1434142905398519], [-0.0054912239585002, -0.006640174272377, 6.921662492998148]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.840758292499222,0.0,1.1568671884637254],[0.3492249869155386,6.840230716093828,-1.142909732453958],[0.0,0.0,6.96004067]],"pbc":[true,true,true],"a":4.01120505,"b":6.9438431000000005,"c":6.96004067,"alpha":99.47360659999998,"be... | 0.000678 | 0.000701 | [
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cd-251023-a13f1730832242d889327499629e05f5 | K4 Na4 F8 | K3 Na3 F6 | R-3m | 166 | 0.002225 | 2026-02-20 01:04:45 | 1,064 | 1.411595 | 1.411807 | 1.416298 | 0.000213 | 0.004491 | 0.004703 | 0.004703 | -67.114373 | 0.000531 | 0.000531 | 0.00053 | -67.742859 | 0.008125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4935683171737484, 0.0002090820384878, -0.0007897995926068], [0.002319542562181, 5.95683697150961, -1.0429640175829071], [-0.0001747001575087, 0.0246706812800402, 11.838590463983605]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5726359517251853,0.0,-0.0007478601737036651],[0.0019902056531148427,6.084896232586858,-1.0669907140101604],[0.0,0.0,11.96750265]],"pbc":[true,true,true],"a":3.57263603,"b":6.17773707,"c":11.96750265,"alpha":99.94573946,"beta"... | 0.000531 | 0.000531 | [
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cd-251023-a6ce26e8f31e4e45b26d9d88036098f4 | K1 Rb1 C1 O2 F2 | K2 Rb2 C2 O4 F4 | Amm2 | 38 | 0.007248 | 2026-02-20 02:22:16 | 1,064 | 1.399214 | 1.546416 | 1.502698 | 0.147201 | 0.043718 | 0.103484 | 0.147201 | -39.148412 | 0.000429 | 0.001035 | 0.000865 | -39.307178 | 0.008923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9066948381741184, -0.0011619453627482, -0.0048053205020051], [-0.0012226797613386, 4.825761727851278, -2.489154339723375], [-0.0024591277662852, -0.057079074672116, 5.800383653462757]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9250260744980405,0.0,-0.0028167777611307135],[-0.0010939915004152744,4.835713170787487,-2.492434807400174],[0.0,0.0,5.91891458]],"pbc":[true,true,true],"a":4.92502688,"b":5.44025315,"c":5.91891458,"alpha":117.26759119,"beta":... | 0.000776 | 0.001035 | [
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cd-251023-f531c081ecdf45109542c004d9048447 | Rb2 S1 O2 F2 | Rb2 S1 O2 F2 | P1 | 1 | 0.008216 | 2026-02-20 04:20:36 | 1,064 | 1.4899 | 1.596935 | 1.579906 | 0.107036 | 0.017029 | 0.090006 | 0.107036 | -33.54506 | 0.000805 | 0.00144 | 0.001487 | -33.807415 | 0.035093 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.96051144449065, 0.0599939241544488, 0.2245893206419414], [0.1277238788026717, 4.951610931590694, -2.477372631132296], [0.1406355937993597, 0.0234766085468421, 6.327837772859753]], "pbc": [true, true, true], "a": 4.965... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.941517989022579,0.0,0.1216488418147421],[0.12246411211667624,4.979975043779837,-2.586870304655947],[0.0,0.0,6.55202809]],"pbc":[true,true,true],"a":4.943015120000001,"b":5.61311383,"c":6.55202809,"alpha":117.44273833,"beta":8... | 0.001244 | 0.001487 | [
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cd-251023-e0910ae9c7a94f65a36cc7499a05dfbb | K3 F4 | K3 F4 | Pm | 6 | 0.007147 | 2026-02-20 01:45:40 | 1,064 | 1.290042 | 0.948256 | 1.247179 | 0.341786 | 0.298923 | 0.042863 | 0.341786 | -26.640478 | 0.049068 | 0.462481 | 0.082186 | -27.071232 | 0.01688 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9481697256205455, -5.20396260799e-05, 0.0007281343248021], [-0.001005120065146, 5.092508954646787, -4.435887931637786], [-0.0008716931471012, -0.0144948338287052, 6.78885892082911]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9787554061878843,0.0,0.0012418784336715783],[-0.001519418285908499,5.120658970663138,-4.430436644579433],[0.0,0.0,6.79710629]],"pbc":[true,true,true],"a":3.9787556,"b":6.771256859999999,"c":6.79710629,"alpha":130.86663025,"be... | 0.197912 | 0.462481 | [
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cd-251023-bac103b5d9df49b78c0cc47d73ddde8b | Li1 B2 O2 F3 | Li1 B2 O2 F3 | P1 | 1 | 0.003429 | 2026-02-20 07:35:38 | 1,064 | 1.462464 | 1.425377 | 1.417851 | 0.037087 | 0.007527 | 0.044613 | 0.044613 | -52.243828 | 0.000581 | 0.000421 | 0.000423 | -52.466827 | 0.053258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.159873562689431, -0.0152623612344887, 1.3801633358773429], [-1.426597064455292, 3.948374453351976, -2.139599605376326], [0.1203341921237566, 0.1433507660841116, 5.808924632082902]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.172885834428011,0.0,1.3838473091345025],[-1.3469756641316533,4.120208971097655,-2.351143494370294],[0.0,0.0,6.18493108]],"pbc":[true,true,true],"a":4.39636322,"b":4.93136301,"c":6.18493108,"alpha":118.47488924000001,"beta":71... | 0.000475 | 0.000581 | [
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cd-251023-9db832d3143c42dea4685c26c376f642 | Li6 B2 O5 F3 | Li6 B2 O5 F3 | P1 | 1 | 0.007284 | 2026-02-20 06:15:07 | 1,064 | 1.425568 | 1.644441 | 1.668558 | 0.218873 | 0.024117 | 0.24299 | 0.24299 | -93.339871 | 0.40205 | 0.268115 | 0.694252 | -93.486755 | 0.021355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.96745767829014, 0.0138000707952892, -0.5205806300382637], [-2.663089642596349, 4.2135542068131615, 0.2506905905452302], [0.0864964466172378, 0.0318796911770625, 8.591996531028629]], "pbc": [true, true, true], "a": 4.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.048719382112058,0.0,-0.5822686421435079],[-2.719833210009991,4.282186040403493,0.2673246485822326],[0.0,0.0,8.77298557]],"pbc":[true,true,true],"a":5.08218498,"b":5.07996776,"c":8.77298557,"alpha":86.98351390999999,"beta":96.... | 0.454806 | 0.694252 | [
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cd-251023-847ddf88cf8f444ab950ec79bc6dba54 | Mo2 O6 | Mo2 O6 | Pmn2_1 | 31 | 0.000548 | 2026-02-20 06:11:08 | 1,064 | 2.711212 | 2.704614 | 2.955777 | 0.006598 | 0.251163 | 0.244565 | 0.251163 | -65.965215 | 0.016432 | 0.018394 | 0.022752 | -56.184341 | 0.011189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.985123606485469, -0.000757686134871, 0.0002581808868442], [0.0009256254062098, 5.419012674669118, 0.0127087815450231], [-0.0001008683156352, -0.0068297466258052, 5.406570582355869]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.979092576109577,0.0,0.00033247941067961824],[0.001971185193006255,5.475452112313052,0.01967048917294532],[0.0,0.0,5.43643941]],"pbc":[true,true,true],"a":3.97909259,"b":5.475487799999999,"c":5.43643941,"alpha":89.79416657,"be... | 0.019193 | 0.022752 | [
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cd-251023-644a818cdd194d929d91e070e40c9423 | K3 N3 F2 | K6 N6 F4 | C2/m | 12 | 0.004813 | 2026-02-20 06:35:58 | 1,064 | 1.443918 | 1.803001 | 1.533852 | 0.359082 | 0.269149 | 0.089934 | 0.359082 | -43.029548 | 0.000658 | 0.003439 | 0.001402 | -43.270782 | 0.018035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0563669629462735, 0.0016238077866555, -1.2022452307092406], [-0.384474379328123, 5.27010435491068, -1.2685229409901972], [-0.0081458094082016, 0.1268744488442042, 7.436530414975049]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.121200865606711,0.0,-1.2186524149589693],[-0.42142661204598275,5.325468757352958,-1.3824989810220751],[0.0,0.0,7.56632157]],"pbc":[true,true,true],"a":4.29760518,"b":5.518108490000001,"c":7.56632157,"alpha":104.50938395,"beta... | 0.001833 | 0.003439 | [
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cd-251109-b39b269e06b24e5fb3b85630d00603b8 | Li2 N2 O4 | Li2 N2 O4 | P-1 | 2 | 0.009808 | 2026-02-20 07:31:56 | 1,064 | 1.753089 | 1.779447 | 1.645847 | 0.026358 | 0.1336 | 0.107241 | 0.1336 | -47.500468 | 0.004392 | 0.005564 | 0.003554 | -47.72142 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8724874822394826, 0.1940096511721512, 2.2078217085887126], [2.304749022310776, 5.3836549270770835, 1.5076357690172326], [-0.2342984294757776, 0.1059550313254542, 4.602826692815434]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1794539468324094,0.0,2.4071179197589165],[2.310341102680456,5.356525603767156,1.4939730136723925],[0.0,0.0,4.57375631]],"pbc":[true,true,true],"a":4.82307495,"b":6.02179358,"c":4.57375631,"alpha":75.63522527,"beta":60.0606057... | 0.004503 | 0.005564 | [
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cd-251023-877278f0a3864fc1a5a7088973931c4b | K2 Na1 N1 O3 | K4 Na2 N2 O6 | Amm2 | 38 | 0.003863 | 2026-02-20 05:47:14 | 1,064 | 1.2391 | 1.393557 | 1.255769 | 0.154458 | 0.137789 | 0.016669 | 0.154458 | -33.623493 | 1.078364 | 0.734236 | 1.090209 | -33.734165 | 0.010612 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.275725896324937, -0.0032058844633009, -0.483654153747653], [-0.0065623269209714, 4.421819700363998, -0.0024271444918457], [0.0439043977822216, -0.0011409286141178, 5.303759098399786]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.380081599229568,0.0,-0.5378387893658383],[-0.0038854838383661086,4.4426865866761736,-0.0015030070814357108],[0.0,0.0,5.40962452]],"pbc":[true,true,true],"a":5.406898239999999,"b":4.442688540000001,"c":5.40962452,"alpha":90.01... | 0.967603 | 1.090209 | [
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cd-251023-c7fe348aac1a4e9190743953452f00fc | Cs2 C1 O2 F2 | Cs4 C2 O4 F4 | Amm2 | 38 | 0.005777 | 2026-02-20 02:16:09 | 1,064 | 1.461677 | 1.572673 | 1.530882 | 0.110996 | 0.041791 | 0.069205 | 0.110996 | -38.754194 | 0.000684 | 0.001113 | 0.000915 | -38.830643 | 0.015374 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.246938267550959, -7.12467178229e-05, 0.0049861461849326], [0.0008785195263402, 5.171576410151038, -2.311290155914794], [-0.0024837284232359, -0.1513335558355443, 6.613606722801267]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.261436664256562,0.0,0.007337052974210227],[-0.00011667366025650665,5.1046774659554215,-2.2806407153661636],[0.0,0.0,6.85878072]],"pbc":[true,true,true],"a":5.26144178,"b":5.590979710000001,"c":6.85878072,"alpha":114.073883139... | 0.000904 | 0.001113 | [
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0.004166084030912427,
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-0.12... | [
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0.0397694957502311,
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-0.119... | 8 | 8 | 0.121024 | -0.005556 | 0.117376 | -0.008463 | crystal-diffusers | test_08-25_11-04/epoch=49-step=0800.ckpt |
cd-251023-f4a2370f4b8d4ad8b10721f2e3eafff1 | Na3 I3 O9 F1 | Na3 I3 O9 F1 | P1 | 1 | 0.004441 | 2026-02-20 05:32:57 | 1,064 | 2.126894 | 1.963586 | 1.874566 | 0.163309 | 0.089019 | 0.252328 | 0.252328 | -69.363048 | 0.39151 | 0.148555 | 0.239789 | -69.524292 | 0.032645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.026243154739918, 0.0127326630614701, 0.0113005409391662], [0.1530088953748114, 5.641848369333139, 0.844530016328738], [0.065611182374919, 0.082571434923688, 11.482532405214128]], "pbc": [true, true, true], "a": 4.0262... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.141306289510811,0.0,-0.011998173213815102],[0.1345372329147354,5.682184685627505,0.8333175395187106],[0.0,0.0,11.9027516]],"pbc":[true,true,true],"a":4.14132367,"b":5.744540120000001,"c":11.9027516,"alpha":81.65909966000001,"... | 0.259951 | 0.39151 | [
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-0.11930... | 7 | 7 | 0.165601 | 0.041097 | 0.183976 | -0.023141 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-f0a33f0823fa454ca884d2204de68892 | K1 Rb2 F3 | K2 Rb4 F6 | Immm | 71 | 0.000829 | 2026-02-20 00:29:12 | 1,064 | 1.474517 | 1.474653 | 1.474347 | 0.000136 | 0.000305 | 0.00017 | 0.000305 | -24.395135 | 0.00061 | 0.00061 | 0.00061 | -24.744768 | 0.002967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7828246728825654, -0.0030664093478978, -1.1291074767638867], [-0.6787887843327787, 5.075892959158989, -2.289472809397026], [-0.0116508898945872, -0.0056675084767234, 6.864401525690507]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.802725795304675,0.0,-1.1310623835340998],[-0.6812058672749997,5.1106824356476155,-2.303453312033075],[0.0,0.0,6.9155025]],"pbc":[true,true,true],"a":3.96737011,"b":5.64703582,"c":6.9155025,"alpha":114.07328868000002,"beta":10... | 0.00061 | 0.00061 | [
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-0.14523... | 8 | 8 | 0.066819 | -0.004928 | 0.041478 | -0.006232 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-7bfa3e7a210149cca2682c1eaf6caaf9 | K2 N5 | K2 N5 | P-1 | 2 | -0.000016 | 2026-02-20 03:38:15 | 1,064 | 1.332632 | 1.060307 | 2.13507 | 0.272325 | 1.074763 | 0.802438 | 1.074763 | -44.717422 | 0.076203 | 0.148495 | 0.048195 | -44.883759 | 0.02216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146302465105613, 0.0082276093157484, 0.757179446104112], [-2.293963995876043, 3.539765555915858, 0.2734336737740489], [-0.1291207958551828, -0.0445486270376473, 9.547094400776452]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.295922337629364,0.0,0.8165699262377074],[-2.377270337481734,3.687173651513435,0.25782479174813044],[0.0,0.0,9.55362866]],"pbc":[true,true,true],"a":4.372840629999999,"b":4.394671480000001,"c":9.55362866,"alpha":86.63666335,"b... | 0.090964 | 0.148495 | [
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0.0584191... | [
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0.05995983... | 8 | 8 | 0.681785 | 0.165527 | 0.709537 | 0.149511 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-8e3f16a6322340d1a6cf0dad9838768a | K1 Rb2 F4 | K1 Rb2 F4 | P1 | 1 | 0.004631 | 2026-02-20 05:07:40 | 1,064 | 1.35489 | 1.352371 | 1.278315 | 0.002519 | 0.074057 | 0.076575 | 0.076575 | -26.33368 | 0.14706 | 0.059229 | 0.059062 | -26.756878 | 0.017887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.21020689569931, -0.0610160012044935, -0.241581049257139], [-0.2928282209084536, 5.090909656552477, -2.331486385246679], [0.0112548432983682, 0.0374098060084601, 7.084536348798674]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.303094869266549,0.0,-0.24708658597729968],[-0.22223352128438678,5.145663263711543,-2.3443839858527915],[0.0,0.0,7.04222077]],"pbc":[true,true,true],"a":4.31018297,"b":5.6589199,"c":7.04222077,"alpha":114.47405680999998,"beta"... | 0.08845 | 0.14706 | [
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... | 8 | 8 | 0.106083 | 0.110491 | 0.09767 | 0.109708 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-09ace3efe69d46b29c22402b7dc1f289 | Li1 Al1 Si1 N2 O1 | Li2 Al2 Si2 N4 O2 | Cm | 8 | 0.006745 | 2026-02-20 00:24:20 | 1,064 | 2.039536 | 1.969214 | 1.995621 | 0.070322 | 0.026407 | 0.043914 | 0.070322 | -42.784806 | 0.002501 | 0.002082 | 0.002205 | -42.787476 | 0.006595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.974542837400231, 0.0001816640344079, -0.0006420216597497], [-1.488565880254065, 4.502883881134647, -2.2865754224748285], [0.0007010516986347, -0.003235545981975, 4.484249042635476]], "pbc": [true, true, true], "a": 2.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0041529047168747,0.0,-0.0011105871581608246],[-1.5033000363788203,4.556074447450648,-2.2864877602739986],[0.0,0.0,4.49093255]],"pbc":[true,true,true],"a":3.00415311,"b":5.314673239999999,"c":4.49093255,"alpha":115.48163065000... | 0.002262 | 0.002501 | [
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-0.04... | 2 | 2 | 0.057866 | 0.011664 | 0.063971 | 0.011609 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-ab11ad73af3141b0b859e34ef0cc75eb | Cs3 F3 | Cs4 F4 | Fm-3m | 225 | 0.000019 | 2026-02-20 00:29:37 | 1,064 | 1.585812 | 1.585844 | 1.585907 | 0.000032 | 0.000063 | 0.000095 | 0.000095 | -23.835872 | 0.000883 | 0.000883 | 0.000883 | -24.081802 | 0.000415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.29763745964157, 0.0034007458005272, -0.0032666474509188], [-2.1538588447868032, 3.7187314928027564, 0.0018153240685007], [0.0006081176457277, 0.0052007235030454, 10.531001717984953]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.328615669121495,0.0,-0.0035440926848992506],[-2.172350571749233,3.746510606733959,0.00010582260280975928],[0.0,0.0,10.61895077]],"pbc":[true,true,true],"a":4.32861712,"b":4.33075614,"c":10.61895077,"alpha":89.99859997,"beta":... | 0.000883 | 0.000883 | [
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-0.197... | 8 | 8 | 0.020728 | 0.00443 | 0.018959 | -0.001283 | crystal-diffusers | test_08-25_11-04/epoch=39-step=0640.ckpt |
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