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cd-251023-566db76887b849778b41215688a0a31b | Rb1 Na1 P2 O6 | Rb1 Na1 P2 O6 | P1 | 1 | 0.002151 | 2026-02-21 15:10:09 | 1,064 | 1.572991 | 1.612762 | 1.59264 | 0.039771 | 0.020122 | 0.019649 | 0.039771 | -65.077014 | 0.000826 | 0.000961 | 0.000879 | -65.062881 | 0.02026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.57934723945753, 0.0225372349766678, 0.1267578581018728], [-0.3216347480140089, 5.060595046469311, -2.298505991802997], [0.0174262764469123, 0.0144805035950185, 6.813165796915163]], "pbc": [true, true, true], "a": 4.58... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.59494432235418,0.0,0.11707646822676217],[-0.34186516908817666,5.148871180077116,-2.347206529553016],[0.0,0.0,6.92761379]],"pbc":[true,true,true],"a":4.5964356,"b":5.668961520000001,"c":6.92761379,"alpha":114.45920504,"beta":8... | 0.000889 | 0.000961 | [
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cd-251023-ed3bb43555d542628d7d198bce4afb6c | K1 Rb4 F5 | K2 Rb8 F10 | C2/m | 12 | 0.000351 | 2026-02-21 17:20:45 | 1,064 | 1.478209 | 1.478107 | 1.478378 | 0.000101 | 0.000271 | 0.000169 | 0.000271 | -40.523218 | 0.000609 | 0.000609 | 0.000609 | -41.081612 | 0.006847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.884278813351787, -0.000537895015565, -0.8894807669545032], [1.6372962983013972, 6.472477826611677, -1.7805608183402002], [-0.0027594371330102, -0.0005000143231395, 8.918443681863259]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.916521939882587,0.0,-0.8958946810681581],[1.6514368037705127,6.523675353432076,-1.794948567935345],[0.0,0.0,8.99490193]],"pbc":[true,true,true],"a":4.01768234,"b":6.96472713,"c":8.99490193,"alpha":104.93481018000001,"beta":10... | 0.000609 | 0.000609 | [
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cd-251023-e130a8ad12914f3fb6ae0dcd6d7fddb8 | Rb1 Na1 I2 O6 | Rb1 Na1 I2 O6 | P-3 | 147 | 0.002882 | 2026-02-21 14:35:41 | 1,064 | 1.983084 | 1.983184 | 1.702911 | 0.000101 | 0.280274 | 0.280173 | 0.280274 | -44.150342 | 0.004513 | 0.004513 | 0.00232 | -44.089157 | 0.024694 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.055262062215528, -0.000339731661651, -0.0070681561383263], [-3.02565067970388, 5.2445417095570175, 0.0102687548223462], [0.0047967342949363, -0.004590771021339, 6.525288565874613]], "pbc": [true, true, true], "a": 6.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.169829592178103,0.0,-0.011843782213044949],[-3.082596409034691,5.340058051017127,0.016609583791042135],[0.0,0.0,6.72051866]],"pbc":[true,true,true],"a":6.16984096,"b":6.165946520000001,"c":6.72051866,"alpha":89.8456587,"beta"... | 0.003782 | 0.004513 | [
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cd-251023-affe6d8ae7c74517adf8ae143a9ef8b2 | K2 B1 P1 O5 | K2 B1 P1 O5 | P1 | 1 | 0.005499 | 2026-02-21 07:20:14 | 1,064 | 1.563202 | 1.588144 | 1.554896 | 0.024942 | 0.033248 | 0.008306 | 0.033248 | -59.405437 | 0.000896 | 0.000944 | 0.000836 | -59.502327 | 0.03642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.489654067616071, 0.0287127275213291, 0.0582340192735028], [-0.0061117362890827, 5.366296541692209, 1.8019855930287543], [0.0274219844498066, 0.0224611338180587, 6.162211779594856]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.485238435475686,0.0,0.04060159091056453],[-0.04742343777684199,5.331089901582187,1.8590662608128452],[0.0,0.0,6.4287321]],"pbc":[true,true,true],"a":4.4854222,"b":5.64613991,"c":6.4287321,"alpha":70.77593737,"beta":89.4813572... | 0.000892 | 0.000944 | [
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cd-251027-881e8551f8eb4ed896535de8b54ef4f8 | Rb3 N6 | Rb3 N6 | P1 | 1 | 0.002603 | 2026-02-21 10:26:28 | 1,064 | 1.293736 | 2.993573 | 1.097336 | 1.699838 | 1.896237 | 0.1964 | 1.896237 | -47.364143 | 0.583311 | 0.20828 | 0.401928 | -53.815731 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.454845048560031, -0.0849955100392156, -3.1837722549669483], [-0.0974460796189019, 4.904200150981054, 0.0188407810028643], [-1.4652550291643516, 0.0036779114701678, 11.611151066754632]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.813527408212469,0.0,-2.754386216094718],[-0.007626743498004031,5.980360350906768,0.009392619932967566],[0.0,0.0,11.72414085]],"pbc":[true,true,true],"a":4.70421457,"b":5.98037259,"c":11.72414085,"alpha":89.91001268,"beta":125... | 0.397839 | 0.583311 | [
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cd-251029-3635ed5e903f46ce891b48e2a8c28a8b | K3 P1 O2 F4 | K12 P4 O8 F16 | Fmm2 | 42 | 0.002361 | 2026-02-21 13:32:19 | 1,064 | 1.47875 | 1.473907 | 1.451275 | 0.004843 | 0.022631 | 0.027474 | 0.027474 | -51.324397 | 0.000642 | 0.000645 | 0.000586 | -51.841206 | 0.006803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912520891826534, -0.0196442118543242, -1.7176401951760705], [-0.7897773965218141, 4.851351293666026, -1.7211570194227306], [-0.0247593419691977, -0.0296965819884244, 7.49311577950814]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.951550791322024,0.0,-1.7265171124615415],[-0.7764331454354556,4.878621466114092,-1.7296921630116546],[0.0,0.0,7.60331769]],"pbc":[true,true,true],"a":5.24392187,"b":5.23408357,"c":7.60331769,"alpha":109.29712604,"beta":109.22... | 0.000624 | 0.000645 | [
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cd-251207-b4118e0a908d4ec9a9800a92e0acec52 | B5 N5 | B2 N2 | Cm | 8 | 0.000144 | 2026-02-21 17:52:02 | 1,064 | 2.215338 | 1.76641 | 2.166568 | 0.448928 | 0.400159 | 0.048769 | 0.448928 | -87.89962 | 0.004559 | 0.001642 | 0.0042 | -87.822304 | 0.000464 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4189325473952383, -0.0164229730116073, -0.6647872827146435], [-0.9370736036272007, 3.524283763002991, 0.0374323397133315], [0.046785413059057, 0.03422273345656, 10.865027702499672]], "pbc": [true, true, true], "a": 2.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.421052933220455,0.0,-0.6705205992858781],[-0.9174415508715735,3.8464570179089317,0.025674735715385266],[0.0,0.0,10.78688439]],"pbc":[true,true,true],"a":2.51218932,"b":3.9544392500000005,"c":10.78688439,"alpha":89.62799673,"b... | 0.003467 | 0.004559 | [
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cd-251023-ff187e7623bd4b77bf404792dfeb48ae | B4 O6 | B4 O6 | Cm | 8 | 0.000775 | 2026-02-21 13:28:45 | 1,064 | 1.613413 | 1.733927 | 1.62865 | 0.120514 | 0.105277 | 0.015237 | 0.120514 | -80.091669 | 0.001023 | 0.001471 | 0.001075 | -80.146591 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913851868427238, -0.0121755276301037, -0.5930281808290263], [-0.1888327981854545, 4.3824971381861735, -0.1764325027527084], [-0.3122489180261221, -0.0130090974762154, 4.9708800957189805]], "pbc": [true, true, true], "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.221042312345016,0.0,-0.30348924788740045],[-0.20166170421163104,4.402619012259398,-0.18881615953818015],[0.0,0.0,5.28703674]],"pbc":[true,true,true],"a":5.2298555,"b":4.41127795,"c":5.28703674,"alpha":92.4531837,"beta":93.326... | 0.001189 | 0.001471 | [
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cd-251023-ef83cbc69b7e488a906e2cad8481e8fb | B2 Sb2 O6 | B2 Sb2 O6 | P2_1 | 4 | 0.005584 | 2026-02-21 20:42:24 | 1,064 | 2.242238 | 2.204705 | 2.104452 | 0.037533 | 0.100253 | 0.137786 | 0.137786 | -69.502057 | 0.00553 | 0.004989 | 0.004277 | -69.507774 | 0.083799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.247534248010752, 0.0033703900008974, -0.0217466950856609], [-0.0072684417962104, 4.980497931906869, -0.6671629024518181], [0.0296964927093238, -0.2405680771773555, 5.807950694949119]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.290343350802421,0.0,-0.04819069836772767],[-0.00653282405992515,4.9406700804919215,-0.5887027822723343],[0.0,0.0,6.86664862]],"pbc":[true,true,true],"a":4.290613989999999,"b":4.97562403,"c":6.86664862,"alpha":96.79500354,"bet... | 0.004932 | 0.00553 | [
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cd-251023-9c2350ba71ba41f2abeb57100a02b40d | K1 B2 F7 | K1 B2 F7 | P1 | 1 | 0.00215 | 2026-02-21 16:21:37 | 1,064 | 1.344991 | 1.346106 | 1.346328 | 0.001115 | 0.000223 | 0.001338 | 0.001338 | -56.060268 | 0.00026 | 0.00026 | 0.000297 | -56.624447 | 0.010103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.716241257928131, 0.0348658583657522, -0.8067330550321121], [0.7675398143337961, 4.701961196866355, 0.7217597670386057], [-0.047751412881334, 0.0454863000240779, 6.798823124960585]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.758890241717706,0.0,-0.7810136122409941],[0.7399457430025237,4.748219076207306,0.7020636579784179],[0.0,0.0,6.86368459]],"pbc":[true,true,true],"a":4.82255312,"b":4.85654172,"c":6.86368459,"alpha":81.68817571,"beta":99.320113... | 0.000272 | 0.000297 | [
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cd-251023-ca5b5071c6fd47f0b3e3a84db7cc1861 | La2 W2 N6 | La4 W4 N12 | Cmc2_1 | 36 | 0.00141 | 2026-02-21 17:18:37 | 1,064 | 4.916923 | 5.503108 | 3.340907 | 0.586185 | 2.1622 | 1.576015 | 2.1622 | -95.635932 | 1.581843 | 1.712832 | 0.044299 | -95.661194 | 0.054288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.963059797014107, -0.0033658482628739, 0.0003292924247812], [-0.003313672155121, 3.9502166101631415, -0.0012390847236436], [0.0016657563592802, -0.001292492996162, 8.326481177721593]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8949218831315395,0.0,-0.0003624950647846087],[0.00005611893556907939,3.8829459927391294,-0.000992544637171232],[0.0,0.0,9.33243388]],"pbc":[true,true,true],"a":3.8949219,"b":3.88294612,"c":9.33243388,"alpha":90.01464574,"beta... | 1.112992 | 1.712832 | [
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0.1343768758... | 2 | 2 | 0.532106 | 0.285196 | 0.707549 | 0.368374 | crystal-diffusers | test_08-25_11-04/epoch=19-step=0320.ckpt |
cd-251023-8a7126f4c7c4439ebdfd05ec8a414738 | K2 Rb2 F6 | K2 Rb2 F6 | Pmm2 | 25 | 0.006135 | 2026-02-21 20:43:26 | 1,064 | 1.297023 | 1.364486 | 1.543266 | 0.067464 | 0.17878 | 0.246244 | 0.246244 | -36.298962 | 0.066845 | 0.066509 | 0.069074 | -37.006668 | 0.023574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.933473042567462, -0.0023305833533067, -0.0014133930672048], [0.0014426935467329, 8.08164772368083, 0.0022439199538803], [-0.0018331161035267, 0.0006503519030458, 5.428204882064524]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.868102549454206,0.0,0.00007289692155641988],[0.006037833370684801,8.10149783086421,0.001132938974773492],[0.0,0.0,5.58267953]],"pbc":[true,true,true],"a":4.86810255,"b":8.10150016,"c":5.58267953,"alpha":89.99198758000001,"bet... | 0.067476 | 0.069074 | [
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cd-251023-b4c51228427c42aaa1b474490a519f27 | Rb2 Na1 N2 O5 | Rb2 Na1 N2 O5 | P1 | 1 | 0.009694 | 2026-02-21 18:39:57 | 1,064 | 1.356539 | 1.664589 | 1.695654 | 0.30805 | 0.031065 | 0.339115 | 0.339115 | -53.485604 | 0.029966 | 0.007569 | 0.011942 | -53.705368 | 0.061532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.644560681670972, -0.0442352293657951, 0.1861822284694779], [-0.333529578991089, 5.642334471060163, -1.93289191668845], [-0.2084816139782121, 0.0958689021718746, 8.633861402973988]], "pbc": [true, true, true], "a": 3.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.845549025554936,0.0,0.27947273283147184],[-0.32664553705653704,5.761117041749792,-2.0274569492217167],[0.0,0.0,8.7313969]],"pbc":[true,true,true],"a":3.8556909,"b":6.11618742,"c":8.7313969,"alpha":109.35925707,"beta":85.84337... | 0.016493 | 0.029966 | [
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cd-251023-a82013683faa4cadaa12d1d19a8e1ce1 | Rb4 F5 | Rb8 F10 | Cm | 8 | 0.006716 | 2026-02-21 06:51:17 | 1,064 | 1.46416 | 1.371359 | 1.416183 | 0.092801 | 0.044824 | 0.047977 | 0.092801 | -33.803236 | 0.117747 | 0.067269 | 0.097339 | -34.35466 | 0.027698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9368745508634677, -0.0405593666724173, -0.1386279155344602], [-0.0479381341833857, 6.373870493874931, -3.199794616980641], [-0.1693949279707673, -0.0312831073233234, 7.885637507268981]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.059708675357332,0.0,-0.05088635955805077],[-0.055357455323435174,6.362946678829457,-3.2076850513410586],[0.0,0.0,7.96398023]],"pbc":[true,true,true],"a":4.06002758,"b":7.12596648,"c":7.96398023,"alpha":116.75268907,"beta":90.... | 0.094118 | 0.117747 | [
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cd-251023-b8c5713ba57a49fea1a1f4eaf0c9d0a9 | K3 N6 | K3 N6 | P1 | 1 | 0.004499 | 2026-02-21 11:00:46 | 1,064 | 1.399096 | 1.854766 | 1.833946 | 0.45567 | 0.02082 | 0.43485 | 0.45567 | -53.609929 | 0.037024 | 0.007548 | 0.077838 | -54.14352 | 0.017848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.261483060023954, -5.39963838377e-05, 0.0552587968661269], [0.0004215349884002, 5.675291438513615, -0.0919337020626759], [0.0110230156688019, 0.0021646476117236, 11.756786756496187]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.406523051322723,0.0,0.05079375113928075],[0.0006247811297686134,5.749988897113588,-0.09211523139793554],[0.0,0.0,11.64965319]],"pbc":[true,true,true],"a":4.40681579,"b":5.750726729999999,"c":11.64965319,"alpha":90.91780395000... | 0.040803 | 0.077838 | [
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0.0520989... | 8 | 8 | 0.553719 | 0.192791 | 0.552803 | 0.183825 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-36a51457ff7d4e8cadd1c20d19fa6956 | K1 Na2 N2 O5 | K2 Na4 N4 O10 | Cm | 8 | 0.006283 | 2026-02-21 17:43:07 | 1,064 | 1.434758 | 1.546794 | 1.389976 | 0.112036 | 0.156819 | 0.044783 | 0.156819 | -54.300072 | 0.027043 | 0.02392 | 0.049317 | -54.414852 | 0.026946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.563055218735619, 0.0901460136199887, 0.3023113213100398], [-1.3482079235445685, 4.359371354932242, -0.3088495084013412], [0.1008389592869246, -0.0676759243818891, 7.416117783673516]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.728100329926783,0.0,0.23596513754509188],[-1.4857906789560948,4.507419395005687,-0.245358833452623],[0.0,0.0,7.39501562]],"pbc":[true,true,true],"a":4.73398482,"b":4.75232622,"c":7.39501562,"alpha":92.95945141999998,"beta":87... | 0.033427 | 0.049317 | [
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cd-251023-8a8298f21d3740d6b0cbff12948179e5 | Na1 Ca1 C2 O6 | Na1 Ca1 C2 O6 | P1 | 1 | 0.006608 | 2026-02-21 14:36:01 | 1,064 | 1.744088 | 1.830786 | 1.759586 | 0.086698 | 0.0712 | 0.015498 | 0.086698 | -69.232653 | 0.146094 | 0.335675 | 0.195302 | -69.384018 | 0.025393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3869212282000465, -0.0468583663292594, 0.4490309242832914], [-0.3686725515496834, 4.5248513974686935, -0.484259193612343], [-0.0114382175236256, -0.0765266692813005, 6.37172965057245]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.453746574961577,0.0,0.4687134271486957],[-0.33115041785339516,4.6182671678490275,-0.44202756555539774],[0.0,0.0,6.53874203]],"pbc":[true,true,true],"a":4.47834242,"b":4.65117626,"c":6.53874203,"alpha":95.45337177,"beta":83.99... | 0.22569 | 0.335675 | [
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-0.... | 8 | 8 | 0.287174 | 0.196903 | 0.283341 | 0.204235 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e8ce15be92764a71b6b802d0bb2571c6 | Sr1 Ca1 C2 O6 | Sr2 Ca2 C4 O12 | C2/m | 12 | 0.003297 | 2026-02-21 12:56:52 | 1,064 | 1.56109 | 1.760114 | 1.765815 | 0.199025 | 0.005701 | 0.204725 | 0.204725 | -74.157476 | 0.000737 | 0.001733 | 0.001642 | -74.305283 | 0.007273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.765900341787954, -0.0029511341356738, -0.0061855479855138], [-1.8716431448837116, 4.278771938377314, 0.0874492386608965], [0.0113463974358986, -0.0061342952479027, 8.60492472615195]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.856580281742366,0.0,-0.011215546157187891],[-1.9133933930885754,4.238075172163154,0.09326087617542168],[0.0,0.0,8.63932899]],"pbc":[true,true,true],"a":3.85659659,"b":4.65091959,"c":8.63932899,"alpha":88.85102018,"beta":90.16... | 0.001371 | 0.001733 | [
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cd-251023-5b7b83d847e34913a4c7c1692fe9c60a | K2 Rb1 P1 O2 F4 | K4 Rb2 P2 O4 F8 | C2 | 5 | 0.003337 | 2026-02-21 16:55:12 | 1,064 | 1.489665 | 1.482363 | 1.461198 | 0.007301 | 0.021165 | 0.028466 | 0.028466 | -51.160029 | 0.000671 | 0.000641 | 0.000582 | -51.647366 | 0.013739 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998656947209115, -0.0224477253005413, -1.7563166972528828], [-0.800618189220362, 4.91254469951387, -1.7985895281375677], [-0.0215129735885765, -0.0283204105915482, 7.571988235685999]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.041426113118906,0.0,-1.7779603185194515],[-0.7848599712252854,4.932624401687806,-1.8192308192852777],[0.0,0.0,7.72705264]],"pbc":[true,true,true],"a":5.34575721,"b":5.31567394,"c":7.72705264,"alpha":110.01334358,"beta":109.42... | 0.000631 | 0.000671 | [
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cd-251023-b592fa826bbf4dd4bbc96f9920a1b609 | Hf3 Zn2 N5 | Hf6 Zn4 N10 | Cmmm | 65 | 0.00911 | 2026-02-21 21:13:50 | 1,064 | 3.251816 | 3.004598 | 3.668041 | 0.247218 | 0.663443 | 0.416225 | 0.663443 | -84.49302 | 0.033304 | 0.053951 | 0.156282 | -84.924713 | 0.011315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.238354987699372, 0.0002790927042224, -0.0111460157987145], [-0.004330015732398, 4.303469427871943, -1.1515524770081806], [0.0024205265014826, -0.0565408426573307, 8.413075330312488]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.28677621206669,0.0,-0.012298145597874142],[-0.004331451054177475,4.268842901136006,-1.144228525496487],[0.0,0.0,8.56915963]],"pbc":[true,true,true],"a":3.2867992199999994,"b":4.41953588,"c":8.56915963,"alpha":105.00494548,"be... | 0.081179 | 0.156282 | [
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cd-251023-d70741701cbd458daae25800fec43e1a | K2 C1 N4 O1 | K2 C1 N4 O1 | P1 | 1 | 0.007707 | 2026-02-21 06:44:42 | 1,064 | 1.362085 | 1.489455 | 1.427421 | 0.12737 | 0.062034 | 0.065336 | 0.12737 | -47.3435 | 0.035717 | 0.031253 | 0.061089 | -54.326984 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.673142239582316, -0.2067044720227755, -0.2090336276752036], [-3.314710740808225, 3.020525674259084, 0.3317124531789903], [-1.7520260994334715, 0.4987431132507965, 9.955803690168219]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.271116710243244,0.0,0.017253868301277824],[-2.1418871373055355,3.6905363862357228,-0.01732514382943238],[0.0,0.0,10.59135309]],"pbc":[true,true,true],"a":4.271151559999999,"b":4.26708794,"c":10.59135309,"alpha":90.2326318,"be... | 0.042687 | 0.061089 | [
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cd-251023-f3068df044714e47a32c294dc4d6e8a6 | Cs2 K1 Sn1 F6 | Cs2 K1 Sn1 F6 | P4mm | 99 | 0.008851 | 2026-02-21 18:05:32 | 1,064 | 1.521513 | 1.617963 | 1.617963 | 0.09645 | 0 | 0.09645 | 0.09645 | -43.421232 | 0.001052 | 0.001885 | 0.001885 | -44.093254 | 0.036321 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7988808128684, 0.0004749773012347, 0.0009874745025297], [0.0003744990292033, 6.727606660347976, 0.0051260348974238], [0.0008759894653157, -0.0045879866778388, 6.727586137319001]], "pbc": [true, true, true], "a": 4.798... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.993458946793434,0.0,0.00036317060561053937],[-0.000191328140099828,6.699680456616314,0.009678342546354362],[0.0,0.0,6.705456]],"pbc":[true,true,true],"a":4.993458960000001,"b":6.699687449999999,"c":6.705456,"alpha":89.9172307... | 0.001607 | 0.001885 | [
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cd-251030-63ef6af2a4994dcab3a2d35007077ff0 | K3 Rb1 P1 O4 F1 | K3 Rb1 P1 O4 F1 | P1 | 1 | 0.00716 | 2026-02-21 16:59:04 | 1,064 | 1.491912 | 1.498099 | 1.506984 | 0.006187 | 0.008885 | 0.015072 | 0.015072 | -53.25713 | 0.000972 | 0.000968 | 0.001062 | -53.578873 | 0.03563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.767428653510473, -0.0115241842508529, -0.1449092049359673], [0.0865779951889052, 5.685325318005514, -1.3817289623716391], [0.0209544003182028, 0.1158452837491614, 6.887181978180634]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.873065968552523,0.0,-0.16657966443402844],[0.10159017454258197,5.7407606295124625,-1.510887126981685],[0.0,0.0,7.04750038]],"pbc":[true,true,true],"a":5.87542787,"b":5.9371233,"c":7.04750038,"alpha":104.74285463,"beta":91.624... | 0.001001 | 0.001062 | [
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cd-251023-ddca595c61b54c50969ae27101ab8a63 | K1 Na1 C2 O5 | K1 Na1 C2 O5 | P1 | 1 | -0.000953 | 2026-02-21 06:52:33 | 1,064 | 1.500533 | 1.64125 | 1.66301 | 0.140717 | 0.02176 | 0.162476 | 0.162476 | -60.296725 | 0.0008 | 0.00134 | 0.001443 | -60.222992 | 0.014295 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6614196468033726, -0.0352225510179322, -0.3065329612200552], [0.2511031117233757, 5.2793422088272415, -2.028517919297316], [0.0502280178354265, 0.0263228654570132, 6.295958177884421]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.870610356509326,0.0,-0.336663279592487],[0.33049034399023597,5.282515350381586,-2.0564110681336167],[0.0,0.0,6.30745765]],"pbc":[true,true,true],"a":3.88522415,"b":5.67829365,"c":6.30745765,"alpha":111.232478,"beta":94.971040... | 0.001194 | 0.001443 | [
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cd-251023-764542057bbc4917a8ef2499e8ffe9a1 | Rb2 N2 O6 | Rb2 N2 O6 | P2_1/m | 11 | 0.000008 | 2026-02-21 13:34:22 | 1,064 | 1.481756 | 1.704232 | 1.62102 | 0.222476 | 0.083213 | 0.139264 | 0.222476 | -58.279707 | 0.001147 | 0.002817 | 0.00219 | -58.399052 | 0.015121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.584014889463355, -0.0022673020147354, -1.497789659928198], [0.0048465762382315, 5.655914920801385, -0.0110486302839628], [-0.2052103349978515, 0.0101362138981868, 7.39294513089865]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.634536008770909,0.0,-1.3764423897865756],[0.0049635454662556675,5.667568921807837,-0.018628552527831625],[0.0,0.0,7.42648862]],"pbc":[true,true,true],"a":4.834616600000001,"b":5.6676017100000005,"c":7.42648862,"alpha":90.1883... | 0.002051 | 0.002817 | [
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cd-251023-b9aeba8552674ceba434a4fe8b0e8249 | K1 B2 O1 F5 | K1 B2 O1 F5 | P1 | 1 | 0.002892 | 2026-02-21 11:10:44 | 1,064 | 1.386687 | 1.385135 | 1.382136 | 0.001551 | 0.002999 | 0.004551 | 0.004551 | -53.947259 | 0.000361 | 0.000397 | 0.000362 | -54.346546 | 0.031475 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.155719929541632, 0.007693941661814, 0.3923863430624435], [0.2620084434424639, 5.425311650429819, 0.3805489832965132], [0.017004040116627, -0.0134837744938293, 4.816255822653474]], "pbc": [true, true, true], "a": 5.170... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.151741720173853,0.0,0.37727491153921083],[0.25089682325248314,5.587679784076191,0.3991752998062647],[0.0,0.0,4.85694056]],"pbc":[true,true,true],"a":5.16553764,"b":5.6075356,"c":4.85694056,"alpha":85.91791798999999,"beta":85.... | 0.000373 | 0.000397 | [
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cd-251109-0095a754dc314ee3be93c86d31b5131b | Hf3 Mo1 N6 | Hf3 Mo1 N6 | P1 | 1 | 0.008896 | 2026-02-21 16:15:32 | 1,064 | 3.258271 | 3.558916 | 3.477867 | 0.300645 | 0.081049 | 0.219596 | 0.300645 | -102.182605 | 0.603679 | 0.386761 | 0.194056 | -102.195107 | 0.043922 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2496886445386473, 0.0030550958729277, 0.4827637160072177], [-0.0033967901552363, 4.133146202683131, -0.0076150459926586], [0.1027086792544272, 0.0370185242629064, 10.21441554535073]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2637765011476887,0.0,0.45349565521472934],[-0.0051184607495546475,4.150259478770205,-0.022741324139715836],[0.0,0.0,10.29428993]],"pbc":[true,true,true],"a":3.29513207,"b":4.15032494,"c":10.29428993,"alpha":90.31394853,"beta"... | 0.394832 | 0.603679 | [
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cd-251023-472b1555d63149c683c29b06e061d599 | Na2 I1 Br1 O6 | Na2 I1 Br1 O6 | Pm | 6 | 0.007036 | 2026-02-21 12:18:03 | 1,064 | 2.104609 | 2.033896 | 1.843181 | 0.070714 | 0.190714 | 0.261428 | 0.261428 | -42.495684 | 0.008957 | 0.005605 | 0.004205 | -42.539867 | 0.026208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254783600906256, 0.004323694926056, 0.0690987858121071], [-0.0043681319840041, 5.58510564095525, -0.0111097608259127], [-0.0088609554495005, -0.0003544265971852, 7.267037501612399]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.27093973612804,0.0,0.07836049568699448],[-0.010091345759294648,5.595736696571605,-0.01154229145138969],[0.0,0.0,7.74848525]],"pbc":[true,true,true],"a":4.27165853,"b":5.5957577,"c":7.74848525,"alpha":90.11818329000002,"beta":... | 0.006255 | 0.008957 | [
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cd-251023-2eeaad82115046afba50f27a4d273a65 | Na2 N2 O5 | Na2 N2 O5 | P1 | 1 | 0.002416 | 2026-02-21 11:18:59 | 1,064 | 1.597469 | 1.770513 | 1.665656 | 0.173043 | 0.104857 | 0.068187 | 0.173043 | -52.315016 | 0.002692 | 0.003812 | 0.002882 | -52.225334 | 0.015896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9820224636650687, 0.0763026913975318, -0.9487702947740457], [-1.0519197962375304, 3.8294524207194187, -0.8052932460948139], [-0.147681541306196, 0.0337493875030623, 7.581931702641074]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.094956373847172,0.0,-0.879171101755765],[-1.185066765639478,3.9972272897295897,-0.8542106826974428],[0.0,0.0,7.65954794]],"pbc":[true,true,true],"a":4.18827047,"b":4.25580605,"c":7.65954794,"alpha":101.5788637,"beta":102.1172... | 0.003129 | 0.003812 | [
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cd-251023-f08ddb843d5e4dad9f04588de349e358 | K2 Na3 F5 | K4 Na6 F10 | C2/m | 12 | 0.003272 | 2026-02-21 18:10:00 | 1,064 | 1.403424 | 1.400072 | 1.397176 | 0.003353 | 0.002896 | 0.006249 | 0.006249 | -42.273642 | 0.000534 | 0.000536 | 0.000501 | -42.474648 | 0.009097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4034852009531154, 0.000977221213422, -0.829584559075446], [1.9037412175902113, 6.01409003256296, 0.4218857653491726], [-0.0029100695054997, 0.0111875603230154, 7.382370111376069]], "pbc": [true, true, true], "a": 3.50... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4677419382109225,0.0,-0.8450652252354598],[1.936032978048012,6.104892356590086,0.421991635485939],[0.0,0.0,7.53231221]],"pbc":[true,true,true],"a":3.56922532,"b":6.4184119,"c":7.53231221,"alpha":86.23025240000001,"beta":103.6... | 0.000524 | 0.000536 | [
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cd-251023-2460a78a12254bc1a17ba4bc089828ed | Cs2 K1 Rb1 F5 | Cs2 K1 Rb1 F5 | Pm | 6 | 0.004563 | 2026-02-21 06:36:54 | 1,064 | 1.460873 | 0.771287 | 1.477361 | 0.689586 | 0.706074 | 0.016488 | 0.706074 | -34.145828 | 0.012219 | 0.580847 | 0.013978 | -34.604641 | 0.025794 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.072173934978656, -0.0022622445266863, 2.95705209616e-05], [-0.0094296334333311, 6.463129675996517, -3.5410954908919186], [0.0006877573062653, 0.1652885997202909, 7.9788345177949695]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.111324527688371,0.0,-0.0003181732261311005],[-0.00547837074764031,6.722181419240681,-3.7021683427325547],[0.0,0.0,8.03124602]],"pbc":[true,true,true],"a":4.11132454,"b":7.67422983,"c":8.03124602,"alpha":118.84328918,"beta":90... | 0.202348 | 0.580847 | [
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cd-251023-d30e5009991a4e299f5fba971fcf6c55 | Ca1 P2 O5 F2 | Ca1 P2 O5 F2 | P1 | 1 | 0.002373 | 2026-02-21 15:16:13 | 1,064 | 1.557177 | 1.555732 | 1.577847 | 0.001446 | 0.022115 | 0.02067 | 0.022115 | -66.890326 | 0.000803 | 0.000803 | 0.000856 | -67.209702 | 0.025622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.851313666282243, -0.0188283395031082, 0.689234260598028], [0.4948830396493747, 4.596084467404834, -1.4806392461918056], [-0.1144524799533455, -0.0191691073640607, 6.798043916455677]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.889709775976164,0.0,0.775371414555001],[0.4892118748076251,4.6897971622418915,-1.46904645060678],[0.0,0.0,6.84181789]],"pbc":[true,true,true],"a":4.950804229999999,"b":4.93878762,"c":6.84181789,"alpha":107.3045579,"beta":80.9... | 0.000821 | 0.000856 | [
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cd-251103-6e52ee365b0541c98abe2c72528aa820 | Na2 C2 O5 | Na2 C2 O5 | P1 | 1 | -0.000078 | 2026-02-21 08:12:10 | 1,064 | 1.469252 | 1.71648 | 1.656292 | 0.247228 | 0.060188 | 0.18704 | 0.247228 | -60.38442 | 0.000647 | 0.00166 | 0.001449 | -60.21077 | 0.024777 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.484557192680163, -0.0171788555581996, -0.0638390974193608], [-0.1297362239644486, 4.760398952895422, 1.8906697034789002], [-0.046540216908154, -0.0409949541151063, 6.36421771478318]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6255392705742686,0.0,-0.03749883453356705],[-0.09531038094102788,4.7908826257346036,1.933012795406689],[0.0,0.0,6.40433363]],"pbc":[true,true,true],"a":3.62573319,"b":5.167028049999999,"c":6.40433363,"alpha":68.0309717,"beta"... | 0.001252 | 0.00166 | [
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cd-251023-0f19c2be828640a6a65bf41e02de05b0 | Cs1 K2 C1 O3 F2 | Cs2 K4 C2 O6 F4 | Amm2 | 38 | 0.00622 | 2026-02-21 07:14:19 | 1,064 | 1.422263 | 1.805182 | 1.759898 | 0.382919 | 0.045283 | 0.337636 | 0.382919 | -48.403449 | 0.046159 | 0.157103 | 0.135803 | -48.609535 | 0.014261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8092681387058045, -0.0013820343118412, 0.0114087395847087], [-0.0046821067676148, 6.221946985335257, -4.697422422630999], [0.0013538115337087, -0.0322497228342768, 7.804991725355982]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8708096590422327,0.0,0.01076207524119191],[-0.0017280223656397124,6.222121009220955,-4.680842555393234],[0.0,0.0,7.82003908]],"pbc":[true,true,true],"a":3.87082462,"b":7.786210879999999,"c":7.82003908,"alpha":126.953795490000... | 0.113022 | 0.157103 | [
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cd-251121-11c604ba63534a949495743efd864817 | Ca1 N2 O6 | Ca1 N2 O6 | Pm | 6 | 0.007904 | 2026-02-21 07:07:09 | 1,064 | 1.431503 | 1.836495 | 1.93381 | 0.404992 | 0.097314 | 0.502307 | 0.502307 | -56.950235 | 0.000664 | 0.003757 | 0.004395 | -57.22105 | 0.006683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8769396579822986, 0.0031544116470597, -0.0003600317299616], [-0.0047216168091845, 5.1945649644699685, -0.0555593291065055], [-0.0053886963322607, -0.0067693296181971, 6.323100018978551]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.949972787683805,0.0,0.0029908590063799172],[-0.009152073864391945,5.256606605331391,-0.05025454682233199],[0.0,0.0,6.35583139]],"pbc":[true,true,true],"a":3.94997392,"b":5.25685479,"c":6.35583139,"alpha":90.54774525999999,"be... | 0.002939 | 0.004395 | [
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cd-251023-30da9752840e4245a465e09c40fe541a | Rb5 F4 | Rb10 F8 | C2/m | 12 | 0.0065 | 2026-02-21 09:28:03 | 1,064 | 1.528044 | 2.706848 | 2.191898 | 1.178803 | 0.51495 | 0.663854 | 1.178803 | -32.673268 | 0.01479 | 0.574303 | 0.110977 | -33.0938 | 0.020703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9800638293210695, 9.27955077868e-05, 0.9040994716067227], [-2.293407002639907, 6.824788817599735, 0.8778787157012169], [-0.0043381654697042, -0.0309012372457854, 9.251085287791428]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.049310098144305,0.0,0.9187018071430048],[-2.337948695656665,6.808706909768994,0.9117134194023716],[0.0,0.0,9.38099565]],"pbc":[true,true,true],"a":4.15221932,"b":7.25642579,"c":9.38099565,"alpha":82.78215553000001,"beta":77.2... | 0.233357 | 0.574303 | [
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cd-251023-8cb1202637324c1ba75d0550cfe17b8e | Li3 B2 O4 F1 | Li6 B4 O8 F2 | C2 | 5 | 0.003686 | 2026-02-21 12:54:15 | 1,064 | 1.593675 | 1.522794 | 1.609938 | 0.070882 | 0.087145 | 0.016263 | 0.087145 | -65.402359 | 0.000941 | 0.000755 | 0.001025 | -65.485207 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.384339392213276, 0.0003763273520495, -0.000309412243408], [-2.190275641378773, 4.435641403036826, -0.4953080296044582], [0.0011751973639195, -0.5482852575743851, 5.240036621591909]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.394535178038024,0.0,-0.0013967245504349864],[-2.195529942760106,4.797810469173866,-0.02598419848269754],[0.0,0.0,5.52151532]],"pbc":[true,true,true],"a":4.394535399999999,"b":5.27636354,"c":5.52151532,"alpha":90.28216231,"bet... | 0.000907 | 0.001025 | [
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-0.07... | 5 | 5 | 0.115244 | 0.000628 | 0.119593 | 0.004273 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-760ed61d50c34d438d2d51e7450f6842 | K3 N2 O5 | K3 N2 O5 | P1 | 1 | 0.003473 | 2026-02-21 15:36:20 | 1,064 | 1.477805 | 1.602935 | 1.437304 | 0.12513 | 0.165632 | 0.040501 | 0.165632 | -53.948747 | 0.022533 | 0.017374 | 0.023273 | -54.246548 | 0.027366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.506202981608153, -0.0023399799398526, -0.5284979217722977], [-2.155488750792809, 4.873397601082426, 0.3305787327760122], [-0.2200818174334984, 0.0260765089668002, 6.7903866121614]], "pbc": [true, true, true], "a": 5.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.496264388831492,0.0,-0.3743482628339845],[-2.1465396699419905,4.867042160420151,0.25885372408922275],[0.0,0.0,7.06962749]],"pbc":[true,true,true],"a":5.50899799,"b":5.325667770000001,"c":7.06962749,"alpha":87.21404481,"beta":... | 0.02106 | 0.023273 | [
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cd-251023-8480f96f693f4e85bef3623d20c84c08 | Sr1 B2 O2 F4 | Sr1 B2 O2 F4 | P1 | 1 | 0.002554 | 2026-02-21 10:38:50 | 1,064 | 1.534275 | 1.536034 | 1.527907 | 0.001759 | 0.008127 | 0.006368 | 0.008127 | -59.539477 | 0.000554 | 0.000521 | 0.000524 | -59.944099 | 0.02295 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.804884710420211, 0.0036284025552361, -0.2668695381339827], [0.0805542044651678, 4.427044465926214, -0.1337330860887166], [0.0442968483983576, -0.0302594217033981, 5.102065074297481]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8278237349486774,0.0,-0.31112685015773206],[0.08015058802187565,4.47469028345335,-0.1090056598633952],[0.0,0.0,5.14697632]],"pbc":[true,true,true],"a":4.83783856,"b":4.47673536,"c":5.14697632,"alpha":91.3952537,"beta":93.6873... | 0.000533 | 0.000554 | [
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cd-251023-2b27d47e7dd449ad825407a683b6507a | Li2 C2 O5 | Li4 C4 O10 | C2 | 5 | 0.007007 | 2026-02-21 09:29:28 | 1,064 | 1.532678 | 1.825843 | 1.756845 | 0.293166 | 0.068999 | 0.224167 | 0.293166 | -61.781796 | 0.000652 | 0.001862 | 0.001651 | -61.860882 | 0.027008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.04979932622833, -0.0362966389648377, 0.2393407844488821], [0.1895572879290152, 4.458053934195623, -1.7550231625499604], [-0.1926300447118599, -0.0428620432599463, 6.4188854242753415]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.070965319088372,0.0,0.3378333081037942],[0.1890111219212048,4.488762719748906,-1.7725075497059422],[0.0,0.0,6.6132061]],"pbc":[true,true,true],"a":3.0894917600000005,"b":4.82975144,"c":6.6132061,"alpha":111.53057486,"beta":83... | 0.001388 | 0.001862 | [
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cd-251023-4a5820ee00f24ff7a83d6963ea4ccfe6 | Cs3 K1 Rb1 F5 | Cs3 K1 Rb1 F5 | Pm | 6 | 0.007789 | 2026-02-21 15:46:53 | 1,064 | 1.565439 | 1.563778 | 1.56221 | 0.001662 | 0.001568 | 0.003229 | 0.003229 | -39.445115 | 0.000862 | 0.000863 | 0.000832 | -39.907162 | 0.01008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.863625677255623, 0.00242633322816, -0.0045873087196519], [-0.0203935950322786, 7.999972351443373, 0.1130330136108793], [-0.001248627776955, -0.0276132097231144, 8.06085621179596]], "pbc": [true, true, true], "a": 3.86... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9081210165739577,0.0,-0.004025717834673391],[-0.025650177382844898,8.01299590657993,0.14134428551874492],[0.0,0.0,8.12101804]],"pbc":[true,true,true],"a":3.90812309,"b":8.014283470000004,"c":8.12101804,"alpha":88.989447910000... | 0.000853 | 0.000863 | [
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cd-251027-0add4baf8ed64fe48cfdab45ac8978d0 | Ca2 N6 F2 | Ca2 N6 F2 | P1 | 1 | 0.008382 | 2026-02-21 15:49:46 | 1,064 | 1.399054 | 2.649338 | 1.356634 | 1.250284 | 1.292704 | 0.04242 | 1.292704 | -57.377213 | 0.310567 | 0.85076 | 1.174119 | -70.179657 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.78974178264944, -0.0951466804174818, 0.0073949196334053], [-0.1377514447918257, 6.426162739349899, 0.5454742451300199], [0.0479185797290366, 0.8880115672735904, 7.68506150259871]], "pbc": [true, true, true], "a": 3.79... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.475850638684257,0.0,-0.0007041063460259119],[-0.023743347414933925,6.054041592429126,-0.014790998426064333],[0.0,0.0,7.58184634]],"pbc":[true,true,true],"a":3.47585071,"b":6.05410622,"c":7.58184634,"alpha":90.13998146,"beta":... | 0.778482 | 1.174119 | [
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cd-251023-c68c6665c6804492b96b957d049e6dbb | Rb2 C2 O6 | Rb2 C2 O6 | Pmn2_1 | 31 | 0.002944 | 2026-02-21 14:26:11 | 1,064 | 1.731466 | 2.187791 | 1.904856 | 0.456325 | 0.282935 | 0.173391 | 0.456325 | -64.345493 | 0.035692 | 0.094502 | 0.052707 | -64.41256 | 0.015177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6696411310925185, -0.0117587302341206, -0.0244991300374931], [0.0105354454805796, 5.822307825252161, -0.0243208927999108], [-0.0034433995911389, 0.0229596345059533, 7.24506202291813]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.620292873987575,0.0,-0.02246935118866767],[0.025287040360133392,5.876983769773525,-0.04307017855164451],[0.0,0.0,7.2888656]],"pbc":[true,true,true],"a":4.62034751,"b":5.87719599,"c":7.2888656,"alpha":90.41988757,"beta":90.278... | 0.060967 | 0.094502 | [
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cd-251112-606a1d1e3851454ebf0b8b657106e931 | Rb3 N1 O6 | Rb3 N1 O6 | Pm | 6 | 0.006657 | 2026-02-21 21:15:15 | 1,064 | 1.46866 | 1.649951 | 1.668655 | 0.181291 | 0.018704 | 0.199995 | 0.199995 | -49.771872 | 0.012733 | 0.015425 | 0.028466 | -50.02758 | 0.039359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.825592121443723, -0.000773333426676, -0.0018249077507514], [-0.0067952816016289, 5.063593823333668, 0.1830515804873463], [0.0007777762848349, -0.1129413525055568, 9.969261499759568]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.890295144360887,0.0,-0.0021163204919612886],[-0.005811570694741496,5.265386575908786,0.2418208721422585],[0.0,0.0,9.89985839]],"pbc":[true,true,true],"a":3.89029572,"b":5.270939850000001,"c":9.89985839,"alpha":87.37045369,"be... | 0.018874 | 0.028466 | [
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cd-251023-854e187957df48e3a2f1422542910f16 | Cs1 Rb1 C2 O5 | Cs1 Rb1 C2 O5 | P1 | 1 | 0.009009 | 2026-02-21 10:29:23 | 1,064 | 1.598657 | 1.711579 | 1.650698 | 0.112922 | 0.060881 | 0.052041 | 0.112922 | -58.72849 | 0.002002 | 0.001811 | 0.00212 | -58.660557 | 0.065614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.854884433673783, 0.04848957640119, 0.0575589345905212], [0.0444076745991071, 5.346863462974959, -2.309142740566989], [0.0531153621287423, 0.0297836959770452, 6.777651010449898]], "pbc": [true, true, true], "a": 4.8554... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.879815127808227,0.0,0.020316445137559546],[0.00970268691967514,5.337895896350546,-2.4075281994060713],[0.0,0.0,6.99917338]],"pbc":[true,true,true],"a":4.87985742,"b":5.85571676,"c":6.99917338,"alpha":114.27656253,"beta":89.76... | 0.001978 | 0.00212 | [
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cd-251023-7e30096f074f4a5f887677746ddb0d6f | Na3 B2 O4 F1 | Na3 B2 O4 F1 | P1 | 1 | 0.008964 | 2026-02-21 13:59:17 | 1,064 | 1.535806 | 1.493687 | 1.499733 | 0.042119 | 0.006047 | 0.036073 | 0.042119 | -61.943615 | 0.000716 | 0.000736 | 0.000733 | -61.697876 | 0.059602 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.858238853198653, -0.1437023511011151, 1.189922576176111], [-1.3688070955664775, 5.267627245681186, -0.3792196570655936], [0.1193107390236791, -0.0797016103355058, 5.739277095652692]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.859244604124885,0.0,1.1735769500974513],[-1.199702726763827,5.263033665040654,-0.3033279361806559],[0.0,0.0,6.04604756]],"pbc":[true,true,true],"a":4.03373918,"b":5.40655323,"c":6.04604756,"alpha":93.2161971,"beta":73.0857462... | 0.000729 | 0.000736 | [
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cd-251023-4485be5070f9469292beb92ceca7d4db | Na3 N2 O5 | Na3 N2 O5 | P1 | 1 | 0.004915 | 2026-02-21 21:15:51 | 1,064 | 1.29912 | 1.56391 | 1.369392 | 0.26479 | 0.194517 | 0.070273 | 0.26479 | -54.45822 | 0.051112 | 0.037598 | 0.043998 | -54.472984 | 0.033305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.345366258570661, 0.0560251670511907, 0.8076636116720508], [-1.5959211938075522, 4.4967053915462225, -0.2945596268462188], [0.1324465053169032, -0.081235856989695, 6.666888847812771]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4922892648410455,0.0,0.7477979473367904],[-1.7200751951953432,4.61415028461484,-0.21574660123104358],[0.0,0.0,6.89717542]],"pbc":[true,true,true],"a":4.55410415,"b":4.9290555,"c":6.89717542,"alpha":92.50865915,"beta":80.54905... | 0.044236 | 0.051112 | [
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cd-251023-5649a0ad91bd418fa1241e19f01595e9 | K1 Na1 N2 O5 | K1 Na1 N2 O5 | P1 | 1 | 0.003646 | 2026-02-21 08:30:59 | 1,064 | 1.565377 | 1.657018 | 1.718229 | 0.091641 | 0.061211 | 0.152852 | 0.152852 | -52.172877 | 0.0023 | 0.002716 | 0.003346 | -52.20446 | 0.056778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285221561874342, -0.0438356690626648, -0.2867290547763909], [-0.1904861921697265, 4.754497113711955, -1.2383122282281023], [0.0863190202642722, -0.124389480528235, 6.66492013295876]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.34173976424086,0.0,-0.3504339740861415],[-0.12052166052349046,4.8922968448852275,-1.1738200988489733],[0.0,0.0,6.81756556]],"pbc":[true,true,true],"a":4.35585906,"b":5.03258855,"c":6.81756556,"alpha":103.48812363,"beta":94.61... | 0.002787 | 0.003346 | [
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cd-251023-95bf3934c12c43e7bb6e5e0fa8a6dd94 | Al4 O6 | Al8 O12 | Cmc2_1 | 36 | 0.004538 | 2026-02-21 11:39:51 | 1,064 | 1.637468 | 1.620833 | 1.61892 | 0.016635 | 0.001914 | 0.018548 | 0.018548 | -74.356776 | 0.00116 | 0.001049 | 0.001112 | -74.333458 | 0.017857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.957317058696834, -0.000785549051058, 0.00057879764443], [0.0004085669234592, 4.857256042082704, -2.7724876895927664], [-0.0005698446748614, 0.0042970766259636, 5.535329580445348]], "pbc": [true, true, true], "a": 4.95... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9996710898550205,0.0,0.0010960706031446772],[0.0009007120771278876,4.872248898705306,-2.8000738762880117],[0.0,0.0,5.58288136]],"pbc":[true,true,true],"a":4.999671209999999,"b":5.619539469999999,"c":5.58288136,"alpha":119.885... | 0.001107 | 0.00116 | [
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cd-251023-9b7794795f8d4d8aa716eb0c75a8cfe4 | Rb3 P1 O2 F4 | Rb3 P1 O2 F4 | P1 | 1 | 0.003717 | 2026-02-21 14:01:25 | 1,064 | 1.484588 | 1.481013 | 1.496262 | 0.003574 | 0.015249 | 0.011675 | 0.015249 | -50.680662 | 0.00064 | 0.000641 | 0.000702 | -51.100361 | 0.028363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.984049031570934, 0.0236401463187277, -1.6157393670720104], [-0.5452501701950099, 5.250808896642427, -1.9257514670480484], [-0.01296694380493, -0.0376618842138506, 7.855988668510429]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.061600931998268,0.0,-1.6305047294126398],[-0.5740692593946186,5.286826483471045,-1.9289761096752631],[0.0,0.0,7.96866155]],"pbc":[true,true,true],"a":5.3177391499999995,"b":5.656946050000001,"c":7.96866155,"alpha":109.9373533... | 0.000661 | 0.000702 | [
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cd-251023-f5eafa60411c4dfea9275fbfc326d1b9 | Rb2 I2 O6 | Rb3 I3 O9 | R3m | 160 | 0.000005 | 2026-02-21 20:02:15 | 1,064 | 2.042017 | 2.131185 | 1.95827 | 0.089168 | 0.172914 | 0.083746 | 0.172914 | -44.183018 | 0.005681 | 0.006898 | 0.0048 | -44.27507 | 0.006699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.59399231613421, 0.0003953380037869, -0.0984890206837856], [-0.0012790833575021, 6.463786202793982, -0.0066668943493276], [0.0361118892864126, 0.0054150202104602, 6.542889893150248]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.620320036119909,0.0,-0.12506258457549907],[-0.001917654431612652,6.488371983686501,-0.01210560167311222],[0.0,0.0,6.6151217]],"pbc":[true,true,true],"a":4.62201232,"b":6.488383560000001,"c":6.6151217,"alpha":90.10689878000001... | 0.005793 | 0.006898 | [
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cd-251023-3eaef7dbcb1b42629d92c37183037387 | K2 Rb2 P1 O4 F1 | K2 Rb2 P1 O4 F1 | P1 | 1 | 0.007219 | 2026-02-21 18:47:44 | 1,064 | 1.516477 | 1.512581 | 1.525058 | 0.003896 | 0.012477 | 0.008581 | 0.012477 | -53.033574 | 0.000989 | 0.000992 | 0.001082 | -53.334263 | 0.031803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.605332426523305, -0.0028861227158468, 1.184960229834932], [-0.072978198787442, 5.858877709583611, 0.0346636305591283], [-0.1122522209311263, 0.0195465692786426, 6.9383680707252395]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.724613067511661,0.0,1.29573673761148],[-0.06715460800101301,5.921394021908352,0.01722777595285213],[0.0,0.0,7.04357439]],"pbc":[true,true,true],"a":5.86942318,"b":5.92179987,"c":7.04357439,"alpha":89.83331414999999,"beta":77.... | 0.001021 | 0.001082 | [
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cd-251023-a9f23dcb70bc4ccea6a247d356428905 | Na1 Li1 C2 O5 | Na1 Li1 C2 O5 | P1 | 1 | 0.003768 | 2026-02-21 11:34:05 | 1,064 | 1.615457 | 1.519046 | 1.638018 | 0.096411 | 0.118972 | 0.022561 | 0.118972 | -61.11725 | 0.001331 | 0.000889 | 0.001374 | -61.032139 | 0.045351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.964609535164627, 0.047328318454304, -0.9693684170255928], [-1.1238255798911396, 4.003952931189004, -2.4527940652906635], [0.012450759228152, -0.1364482568301863, 5.535264533710633]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.118465919148444,0.0,-0.996061518636417],[-1.1724408679627862,4.122719948594134,-2.385941506459423],[0.0,0.0,5.61752534]],"pbc":[true,true,true],"a":5.2144829,"b":4.90552283,"c":5.61752534,"alpha":119.10283648,"beta":101.01221... | 0.001198 | 0.001374 | [
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cd-251023-a22e694328f5492f8b52f9d5bccb1ad0 | K1 Na2 N1 O5 | K1 Na2 N1 O5 | P1 | 1 | 0.009049 | 2026-02-21 11:29:27 | 1,064 | 1.434497 | 1.647277 | 1.434186 | 0.21278 | 0.21309 | 0.00031 | 0.21309 | -45.511264 | 0.019519 | 0.020519 | 0.079941 | -45.480991 | 0.020387 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.157592382854721, -0.0499648535681404, -0.1117341141929384], [0.5765160221164973, 4.460722218469933, -0.1375211167049341], [-0.0310343400262868, -0.0300751957294688, 7.613091836265172]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.331745994938413,0.0,-0.09343286577755305],[0.6560377632153904,4.552708210035294,-0.11597101929251429],[0.0,0.0,7.53533166]],"pbc":[true,true,true],"a":4.33275352,"b":4.60119407,"c":7.53533166,"alpha":91.4442672,"beta":91.2356... | 0.039993 | 0.079941 | [
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cd-251023-b322aef176a8466cab0f9be1b076827f | Cs2 K2 C1 O3 F2 | Cs2 K2 C1 O3 F2 | Pmm2 | 25 | 0.006041 | 2026-02-21 12:15:23 | 1,064 | 1.525222 | 1.574802 | 1.592452 | 0.04958 | 0.01765 | 0.06723 | 0.06723 | -52.155678 | 0.000918 | 0.001175 | 0.00135 | -52.47121 | 0.030392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.204934129836065, 0.0001561967933782, -0.0087031221711039], [-0.0013616413376871, 5.601184903086588, 0.038214881001679], [0.0080290192905348, -0.0100972774699204, 9.760380262199988]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.267457691804762,0.0,-0.012224208416454323],[-0.0016077444506651549,5.725180264100822,0.044332507302868245],[0.0,0.0,9.81664479]],"pbc":[true,true,true],"a":4.2674752,"b":5.72535213,"c":9.81664479,"alpha":89.55634328,"beta":90... | 0.001148 | 0.00135 | [
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cd-251023-1898d03c609c4de28e24ca5fef5f76c0 | Na2 N2 O6 | Na3 N3 O9 | R32 | 155 | 0.000701 | 2026-02-21 21:10:48 | 1,064 | 1.820059 | 1.489094 | 1.737156 | 0.330965 | 0.248062 | 0.082903 | 0.330965 | -58.486623 | 0.003874 | 0.001477 | 0.00331 | -58.489689 | 0.003718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.020855096525242, 0.0019256999182361, -0.0176213103986761], [-0.0088577849687069, 3.892086367807898, -1.2546973784069944], [0.0068650831792991, -0.1043386176397672, 6.472438124964334]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.0714442414047465,0.0,-0.023368392463266614],[-0.00887810715796221,4.026791982623333,-1.21394998315172],[0.0,0.0,6.59706948]],"pbc":[true,true,true],"a":5.07149808,"b":4.2058063500000005,"c":6.59706948,"alpha":106.776353659999... | 0.002887 | 0.003874 | [
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cd-251023-738805b0884e435cb1663ed27699ddc9 | K1 Rb1 N2 O5 | K1 Rb1 N2 O5 | P1 | 1 | 0.002328 | 2026-02-21 10:55:31 | 1,064 | 1.481351 | 1.717938 | 1.588145 | 0.236586 | 0.129793 | 0.106794 | 0.236586 | -52.063685 | 0.001384 | 0.003143 | 0.002172 | -52.159428 | 0.029965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.480277543649431, 0.0917755764373211, 0.3485976858725651], [-2.046421614721002, 4.532585876347519, -0.3326592480489723], [-0.016314486071134, -0.0466126410769075, 5.026074713528913]], "pbc": [true, true, true], "a": 7.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.7236624647545735,0.0,0.3674621135503465],[-2.1731927937204336,4.662608987412995,-0.29107285568210567],[0.0,0.0,4.94952807]],"pbc":[true,true,true],"a":7.73239874,"b":5.152418160000001,"c":4.94952807,"alpha":93.23850453,"beta"... | 0.002233 | 0.003143 | [
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cd-251023-ae612e076a2b4bc5b7cda10df491504b | Sr2 C2 O6 | Sr2 C2 O6 | P6_322 | 182 | 0.002264 | 2026-02-21 21:41:43 | 1,064 | 1.743933 | 1.743962 | 1.565567 | 0.000029 | 0.178395 | 0.178366 | 0.178395 | -74.000183 | 0.001577 | 0.001577 | 0.000766 | -74.126343 | 0.003059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2049350147797515, 0.0058644321366273, -0.0069163868218991], [-2.617302863807491, 4.506785448854787, -0.0162741704312918], [-0.0006571286394944, 0.0019260077323413, 6.2772959593423545]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.200907250777973,0.0,-0.0065139333344527905],[-2.6203654183136513,4.5119845794816955,-0.018241024596693963],[0.0,0.0,6.38587655]],"pbc":[true,true,true],"a":5.20091133,"b":5.21772484,"c":6.38587655,"alpha":90.2003049,"beta":90... | 0.001307 | 0.001577 | [
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cd-251029-c85f7a380272452da942b9a375cba527 | Cs1 Na2 N2 O6 | Cs1 Na2 N2 O6 | P1 | 1 | 0.006675 | 2026-02-22 07:17:11 | 1,064 | 1.691515 | 1.686962 | 1.333553 | 0.004553 | 0.35341 | 0.357963 | 0.357963 | -59.985246 | 0.011144 | 0.011915 | 0.043155 | -60.180752 | 0.048364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.346488801292482, -0.0083239417321497, -0.0408024060633936], [-2.659407848347191, 4.63379910974386, -0.012924677416343], [-0.0213914882818073, -0.0214176180777639, 7.551812549542729]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.453879831950433,0.0,-0.02869704304865237],[-2.705535882574806,4.682091509070931,-0.0084248485425899],[0.0,0.0,8.1957501]],"pbc":[true,true,true],"a":5.453955330000001,"b":5.4075850700000005,"c":8.1957501,"alpha":90.08926507,"... | 0.022071 | 0.043155 | [
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cd-251023-da31d8655cb84bf88a6246b3e38bdd82 | Rb2 Sn2 F6 | Rb2 Sn2 F6 | Pmmn | 59 | 0.000126 | 2026-02-22 01:06:40 | 1,064 | 1.729282 | 1.698945 | 1.622376 | 0.030337 | 0.076569 | 0.106906 | 0.106906 | -45.798665 | 0.00399 | 0.003885 | 0.002096 | -46.499897 | 0.027675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473696762837169, 0.0006582665986579, -0.0101756856450213], [0.0008871904895346, 6.296014407595115, 0.009032784039344], [-0.016065979416283, -0.0061771083351606, 8.070396832312069]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.512325965609287,0.0,-0.0013909714581560805],[3.0208704764974114e-6,6.27580912103901,0.014390584520292314],[0.0,0.0,8.40114912]],"pbc":[true,true,true],"a":4.51232618,"b":6.27582562,"c":8.40114912,"alpha":89.8686196,"beta":90.... | 0.003324 | 0.00399 | [
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cd-251023-62e81478677b485d8bbdbca0aea5b17b | Cs4 Rb1 F5 | Cs4 Rb1 F5 | Pm | 6 | 0.003926 | 2026-02-22 00:30:59 | 1,064 | 1.552128 | 1.552321 | 1.554478 | 0.000193 | 0.002157 | 0.00235 | 0.00235 | -39.491388 | 0.00087 | 0.00087 | 0.000868 | -39.888378 | 0.01266 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.227381265417257, -2.2631021587e-06, -0.0009699533542636], [-0.0005242508487908, 5.766129359314615, -1.5291161214505076], [0.0118009758515491, 0.0767824959035165, 11.608094341839145]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.298892629750913,0.0,-0.005318727848117189],[0.0010230769665354647,5.860356787145531,-1.5629958488476894],[0.0,0.0,11.56903422]],"pbc":[true,true,true],"a":4.29889592,"b":6.06520723,"c":11.56903422,"alpha":104.93355319,"beta":... | 0.000869 | 0.00087 | [
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cd-251023-2625d3a665b04091843df683d6c81fbb | K2 C2 O5 F1 | K2 C2 O5 F1 | P1 | 1 | 0.005632 | 2026-02-22 01:47:19 | 1,064 | 1.384131 | 1.954319 | 1.83778 | 0.570188 | 0.116539 | 0.453649 | 0.570188 | -63.388067 | 0.004335 | 0.065291 | 0.042851 | -63.477131 | 0.023944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.134533648184059, -0.0009805503496936, 0.0978994443939582], [0.0110261914681796, 5.673944863243856, -0.3841360487777506], [0.061326961497305, -0.0303816929109366, 7.384799036309759]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.192949549307794,0.0,0.06411849637368264],[0.015155746053282095,5.690564657533326,-0.3642137464051838],[0.0,0.0,7.4505496]],"pbc":[true,true,true],"a":4.19343977,"b":5.702228289999998,"c":7.4505496,"alpha":93.66209919,"beta":8... | 0.037492 | 0.065291 | [
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cd-251023-cb1eeaf9608641e293445f970653f3f2 | K2 Li3 B1 O4 | K2 Li3 B1 O4 | P1 | 1 | 0.004657 | 2026-02-21 23:08:25 | 1,064 | 1.65602 | 1.713215 | 1.679286 | 0.057195 | 0.033928 | 0.023266 | 0.057195 | -53.855504 | 0.001419 | 0.001985 | 0.001519 | -53.946182 | 0.02082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.51134844472595, -0.0624070634584672, -0.0016992438057006], [-0.7628668452227598, 5.477986161659125, -1.2352872828675594], [-0.0134096124677137, -0.0076473132853655, 6.440774243437983]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.588419796394527,0.0,0.005754226942940198],[-0.683256066871988,5.526765166755532,-1.2405049695625214],[0.0,0.0,6.4951679]],"pbc":[true,true,true],"a":3.58842441,"b":5.7053329999999995,"c":6.4951679,"alpha":102.55807177000001,"... | 0.001641 | 0.001985 | [
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cd-251109-06d72cba88dd40679b97f142e195517b | Rb1 Na1 N2 O6 | Rb1 Na1 N2 O6 | P1 | 1 | 0.006149 | 2026-02-21 23:48:50 | 1,064 | 1.529053 | 1.745082 | 1.765676 | 0.216029 | 0.020594 | 0.236623 | 0.236623 | -57.719568 | 0.001406 | 0.003094 | 0.0032 | -57.864948 | 0.046448 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.542329249791873, -0.0642248415711538, -0.6987000973943173], [-1.3504340857313513, 6.431232158800964, 0.0877627557486116], [-0.0434670669504323, 0.1442062629605388, 6.505333626709189]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.680524646903603,0.0,-0.6875861649591628],[-1.3134105648783323,6.541639305889644,-0.06378751019292186],[0.0,0.0,6.62619935]],"pbc":[true,true,true],"a":3.74420037,"b":6.67249286,"c":6.62619935,"alpha":90.54774293,"beta":100.58... | 0.002567 | 0.0032 | [
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cd-251023-ed1811f54e4b41eda1477eb59b50d75e | K2 Si1 B2 O6 | K2 Si1 B2 O6 | P1 | 1 | 0.006023 | 2026-02-22 05:16:17 | 1,064 | 1.586128 | 1.601062 | 1.596058 | 0.014935 | 0.005005 | 0.00993 | 0.014935 | -76.9124 | 0.000946 | 0.000999 | 0.000971 | -76.994858 | 0.046636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.570944285903537, 0.0435134468286108, -0.8693887154594193], [-0.8189810076181232, 5.689742039000549, -0.5144993711455456], [0.013686356838758, 0.0255378535376492, 6.212377058228767]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.60053511804714,0.0,-0.9093646717580125],[-0.8822606219458053,5.763304370157241,-0.5542051495193036],[0.0,0.0,6.42371328]],"pbc":[true,true,true],"a":4.689548750000001,"b":5.85672301,"c":6.42371328,"alpha":95.42986181000002,"b... | 0.000972 | 0.000999 | [
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cd-251023-340f9aae4e0d4ff3911cd2ac60deaaff | B4 O5 F2 | B4 O5 F2 | P-1 | 2 | 0.00166 | 2026-02-22 06:22:58 | 1,064 | 1.578449 | 1.53688 | 1.463079 | 0.041569 | 0.073801 | 0.11537 | 0.11537 | -82.181841 | 0.000982 | 0.000781 | 0.000615 | -82.287102 | 0.02701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364586370825258, 0.0405921049682104, -0.6124358484816539], [-1.3445017065552864, 5.85198127138316, -0.0591916717190611], [-0.0045842637890385, -0.1471794025644218, 5.297597157154612]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3655591165932215,0.0,-0.6702120957489203],[-1.3751300314678108,5.952062697268736,0.0953453584700011],[0.0,0.0,5.79122373]],"pbc":[true,true,true],"a":4.41670586,"b":6.10959276,"c":5.79122373,"alpha":89.10581464,"beta":98.7280... | 0.000793 | 0.000982 | [
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cd-251023-fcd859cfa38b47e398b401bfc4c8c5df | K3 Rb3 O1 F4 | K6 Rb6 O2 F8 | Cm | 8 | 0.003245 | 2026-02-22 07:26:06 | 1,064 | 1.776268 | 1.80182 | 1.790131 | 0.025551 | 0.011689 | 0.013863 | 0.025551 | -42.126267 | 0.218013 | 0.061271 | 0.114321 | -42.797482 | 0.038451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.983280345920822, 0.0026363166883755, -0.0009575747586747], [-1.9986290407722966, 9.501703758487315, -3.4253991702774087], [-0.0015978912118825, 0.0674338007390356, 7.079202720428415]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.993541279831782,0.0,-0.00003665476657439021],[-2.010868755488846,9.830025237371121,-3.495858579278877],[0.0,0.0,7.03120245]],"pbc":[true,true,true],"a":3.9935412800000005,"b":10.6251596,"c":7.03120245,"alpha":109.20912479,"be... | 0.131202 | 0.218013 | [
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cd-251023-de18d35a5f104a5c8043cdcca333291a | Na2 Sr1 C2 O6 | Na2 Sr1 C2 O6 | P1 | 1 | 0.002477 | 2026-02-22 03:16:11 | 1,064 | 1.660091 | 1.675918 | 1.591321 | 0.015827 | 0.084598 | 0.06877 | 0.084598 | -74.055111 | 0.001325 | 0.001402 | 0.001037 | -74.004654 | 0.016965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.161077397096754, -0.007709144702739, 0.8195168728201042], [-2.347968960224642, 4.532863358955743, -0.8761777067208105], [0.0518203995653074, -0.0725779047261156, 6.117233991660015]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.2226774724715765,0.0,0.795578887636645],[-2.373512650060801,4.58178982027625,-0.8233001176694458],[0.0,0.0,6.26621551]],"pbc":[true,true,true],"a":5.282925870000001,"b":5.225340499999999,"c":6.26621551,"alpha":99.06524785,"be... | 0.001255 | 0.001402 | [
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cd-251120-77cef7185679441bb6d8c639f8a84b1e | Rb4 Na1 F6 | Rb4 Na1 F6 | Pm | 6 | 0.004138 | 2026-02-22 05:36:21 | 1,064 | 1.430683 | 1.420263 | 2.43484 | 0.01042 | 1.014577 | 1.004156 | 1.014577 | -42.436554 | 0.015971 | 0.018623 | 0.915502 | -43.043491 | 0.053328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9300260961439983, 0.0019659520309873, -0.0567803807316924], [-0.0048115190886035, 3.907413747118274, -0.0123916553216453], [-0.1408374227365011, -0.0022856035778762, 14.826084335786598]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.915804747551119,0.0,-0.022421737507180465],[-0.006834819859321286,3.895072638535539,-0.012505455327643042],[0.0,0.0,15.76448119]],"pbc":[true,true,true],"a":3.9158689399999997,"b":3.8950987100000005,"c":15.76448119,"alpha":90... | 0.316699 | 0.915502 | [
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cd-251124-24828596e2ca45f490e9a7ca51fd77e1 | Na4 N6 | Na4 N6 | P1 | 1 | 0.005089 | 2026-02-22 03:13:31 | 1,064 | 1.793325 | 2.682944 | 2.467509 | 0.889619 | 0.215435 | 0.674183 | 0.889619 | -40.893522 | 1.416056 | 2.186982 | 2.423922 | -55.554867 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417920664221276, 0.0724776400974948, -0.0557273112655578], [-2.111095894787253, 4.735813726738051, -0.0725284986515879], [-0.1123799373361736, -1.5561794150484032, 8.659683131451471]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.736419326290123,0.0,0.005189408005348336],[-1.85767530308824,5.095058826468327,1.193348559103962],[0.0,0.0,12.13090669]],"pbc":[true,true,true],"a":3.73642293,"b":5.552896789999999,"c":12.13090669,"alpha":77.59001148,"beta":8... | 2.008987 | 2.423922 | [
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cd-251120-b244460fdbec4b60b871b7ceac93270b | Rb5 As1 O2 F3 | Rb10 As2 O4 F6 | Amm2 | 38 | 0.009413 | 2026-02-22 02:34:35 | 1,064 | 1.658499 | 1.651005 | 1.754312 | 0.007495 | 0.103308 | 0.095813 | 0.103308 | -46.539947 | 0.004492 | 0.004088 | 0.003449 | -47.031326 | 0.026463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.263861206618392, 0.0024328802588781, -0.000345386646991], [0.2996486085589317, 4.25257120866987, -0.0002758644165888], [-0.0022063407422623, -0.0008912696630664, 14.736515567627972]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2550242005462655,0.0,0.0002836401614979459],[0.2966351482737358,4.26363416210811,0.000015353006313910976],[0.0,0.0,15.22227137]],"pbc":[true,true,true],"a":4.25502421,"b":4.273940649999999,"c":15.22227137,"alpha":89.99979418,... | 0.00401 | 0.004492 | [
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cd-251023-9da99a3844e64213a79c85bc826298bb | K2 Ca1 C2 O6 | K2 Ca1 C2 O6 | P-3m1 | 164 | 0.001516 | 2026-02-22 07:08:07 | 1,064 | 1.695377 | 1.696497 | 1.512118 | 0.00112 | 0.184379 | 0.183259 | 0.184379 | -74.152894 | 0.001563 | 0.001562 | 0.000661 | -74.370407 | 0.012419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.559000872784448, 0.0006820821988702, -0.1225610029272953], [-2.774273973849065, 4.816242953645058, 0.0645206463449213], [-0.0720728758264134, 0.0089422719498041, 6.2385366394010155]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.561074574322175,0.0,-0.06043744518361226],[-2.776023257728107,4.8150253392651905,0.026476685720837657],[0.0,0.0,6.43812854]],"pbc":[true,true,true],"a":5.56140298,"b":5.5580099999999995,"c":6.43812854,"alpha":89.72705913,"bet... | 0.001262 | 0.001563 | [
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cd-251023-87530a4004da4042952b601abed7ba97 | K2 Rb1 Si1 F7 | K4 Rb2 Si2 F14 | C2/m | 12 | 0.00138 | 2026-02-22 05:46:25 | 1,064 | 1.42986 | 1.424816 | 1.424851 | 0.005044 | 0.000035 | 0.005009 | 0.005044 | -54.635338 | 0.00042 | 0.000421 | 0.000421 | -55.348019 | 0.008773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.015340785977008, -0.0114392846259593, 0.032049840187535], [-0.0429670145668378, 5.541941890386272, 0.0620546396465136], [0.0175376343102131, 0.027933187456258, 5.54092366754612]], "pbc": [true, true, true], "a": 6.015... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.045354583313069,0.0,0.013280195863070674],[-0.03258619499604784,5.581869502509934,0.03464801077707214],[0.0,0.0,5.59726143]],"pbc":[true,true,true],"a":6.045369170000001,"b":5.582072150000001,"c":5.59726143,"alpha":89.6443619... | 0.000421 | 0.000421 | [
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cd-251023-8aada31c70444fe6b6d2a201e7075b23 | Rb1 Ba1 Li2 F6 | Rb1 Ba1 Li2 F6 | P4/mmm | 123 | 0.004 | 2026-02-21 23:59:48 | 1,064 | 0.949796 | 0.790103 | 0.78435 | 0.159693 | 0.005754 | 0.165446 | 0.165446 | -46.127979 | 0.203991 | 0.348372 | 0.354689 | -46.732697 | 0.00963 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0678149612498435, -0.0001709358955975, 0.0004496799931545], [0.0006814049184331, 5.760009122137555, 0.0003027080167762], [-0.0014367865624955, -0.0014230882319686, 5.757573120066167]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.111006684118478,0.0,0.001478540328273821],[0.0009339166964363279,5.82978710331459,0.0017474004215104336],[0.0,0.0,5.82884374]],"pbc":[true,true,true],"a":4.11100695,"b":5.82978744,"c":5.82884374,"alpha":89.98282636,"beta":89.... | 0.302351 | 0.354689 | [
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cd-251023-2968b3485f484e51b4ca3ef811e06973 | K2 B2 O1 F6 | K4 B4 O2 F12 | C2 | 5 | 0.000765 | 2026-02-22 04:17:16 | 1,064 | 1.377353 | 1.381123 | 1.379239 | 0.00377 | 0.001884 | 0.001886 | 0.00377 | -63.133016 | 0.000327 | 0.000326 | 0.000326 | -63.718647 | 0.026652 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.714397281356002, -0.0464025152182402, -1.992030349343521], [-2.553905705676804, 5.547941434240817, 0.2139410414464274], [0.0667019922516442, 0.0590729821257379, 6.698225071763141]], "pbc": [true, true, true], "a": 5.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.936750688742292,0.0,-2.052751088832699],[-2.6310393051693346,5.580166739796577,0.19210647019325386],[0.0,0.0,6.73509888]],"pbc":[true,true,true],"a":5.34652171,"b":6.17231995,"c":6.73509888,"alpha":88.2164457,"beta":112.57803... | 0.000326 | 0.000327 | [
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cd-251023-8f35c2c447a94fc0a67029003d1ecb7b | K1 Na1 N2 O6 | K1 Na1 N2 O6 | P1 | 1 | 0.002603 | 2026-02-21 23:38:49 | 1,064 | 1.596936 | 1.791092 | 1.643899 | 0.194156 | 0.147193 | 0.046964 | 0.194156 | -58.281935 | 0.002066 | 0.00335 | 0.002342 | -58.37822 | 0.025229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.022226655641955, 0.0011020804507446, 0.4367709674880009], [0.2609419613993815, 5.335635425007353, -0.6275915475572527], [-0.0462828537429072, -0.1077459756548789, 6.514846008021526]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.091082003588799,0.0,0.48042094430645677],[0.24963569131357694,5.4194653909784245,-0.5559839346635866],[0.0,0.0,6.73319741]],"pbc":[true,true,true],"a":4.11919364,"b":5.453626429999999,"c":6.73319741,"alpha":95.85133099,"beta"... | 0.002586 | 0.00335 | [
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cd-251023-aadbf76e53fa45188ef2bc6a21dfb583 | K1 Na2 N2 O6 | K1 Na2 N2 O6 | P1 | 1 | 0.005441 | 2026-02-22 06:20:35 | 1,064 | 1.634094 | 1.650635 | 1.269509 | 0.01654 | 0.381126 | 0.364586 | 0.381126 | -60.385384 | 0.021541 | 0.024385 | 0.057896 | -60.523453 | 0.027709 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.373922145316078, 0.019943873270393, -0.7041251512464158], [-2.6427464891211474, 4.730845525932212, 0.2584553519257884], [-0.2444637553461992, -0.0328429393641694, 6.156012259404175]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.440042912016441,0.0,-0.5189377439294889],[-2.6934361443491754,4.7742117543342655,0.18789962863399898],[0.0,0.0,6.45838968]],"pbc":[true,true,true],"a":5.46473817,"b":5.484797390000001,"c":6.45838968,"alpha":88.036762,"beta":9... | 0.034607 | 0.057896 | [
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cd-251124-1741c883c88a4139802be0ab1fd40a04 | K1 Rb4 Na1 F5 | K1 Rb4 Na1 F5 | Pm | 6 | 0.005533 | 2026-02-22 06:16:03 | 1,064 | 1.440522 | 1.799871 | 2.197478 | 0.359348 | 0.397607 | 0.756955 | 0.756955 | -41.297196 | 0.002152 | 0.043975 | 0.136042 | -41.857944 | 0.021053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.870654063119284, -0.0013479067405987, -0.0028282028513367], [-0.0013928637087686, 5.701615379794963, -0.0441910571418731], [0.005489366714364, -0.0268267537821381, 12.147255720825413]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.957650262084166,0.0,-0.00462112777279241],[0.0006428362906212817,5.762950707112173,-0.031867236562610674],[0.0,0.0,12.26600044]],"pbc":[true,true,true],"a":3.95765296,"b":5.763038850000001,"c":12.26600044,"alpha":90.31682373,... | 0.060723 | 0.136042 | [
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cd-251116-3c73d0a1bfa84f84b11c3af4394d42d4 | Rb2 Br2 O6 | Rb3 Br3 O9 | R3m | 160 | 0.007204 | 2026-02-21 23:44:30 | 1,064 | 1.897185 | 1.981392 | 1.769267 | 0.084207 | 0.212125 | 0.127918 | 0.212125 | -41.165711 | 0.003373 | 0.003962 | 0.002487 | -41.335091 | 0.012391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.543804022433461, -0.0014433170291351, -0.3380951476826037], [0.0016616367361714, 6.314447408027596, -0.0047999358532438], [0.1357071413602643, 0.0019869725912113, 6.565196834167163]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.609742952604918,0.0,-0.4442695804004726],[0.0036971024527740876,6.294287841797613,-0.007035870889892343],[0.0,0.0,6.77546795]],"pbc":[true,true,true],"a":4.63110198,"b":6.29429286,"c":6.77546795,"alpha":90.06404624,"beta":95.... | 0.003274 | 0.003962 | [
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cd-251023-ef4ea8379c8e4c49b4edd9030b7e2981 | Rb2 Ca2 F6 | Rb1 Ca1 F3 | Pm-3m | 221 | 0.000146 | 2026-02-21 22:37:33 | 1,064 | 1.488556 | 1.488523 | 1.48859 | 0.000034 | 0.000067 | 0.000034 | 0.000067 | -51.151493 | 0.000605 | 0.000605 | 0.000605 | -51.837784 | 0.002879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4996818017804, 0.0001319409038436, -0.0012792517932662], [0.0007716063012532, 6.361344196391657, -0.0008859876968165], [-0.0021214332290023, 0.0001255441591541, 6.366410772846374]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.519976724556565,0.0,0.00022182966126041783],[0.000587375895328213,6.3908674323542405,-0.0010153271057666935],[0.0,0.0,6.39078988]],"pbc":[true,true,true],"a":4.51997673,"b":6.39086754,"c":6.39078988,"alpha":90.00910267000002,... | 0.000605 | 0.000605 | [
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cd-251023-276cb2c909464dee8974eaea330cd97a | K2 Rb3 F5 | K4 Rb6 F10 | C2/m | 12 | 0.000473 | 2026-02-22 01:37:49 | 1,064 | 1.469796 | 1.469558 | 1.469966 | 0.000238 | 0.000408 | 0.00017 | 0.000408 | -40.735715 | 0.000612 | 0.000612 | 0.000612 | -41.330902 | 0.00549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8353881156896388, -0.0003093686141251, 0.8768471342198899], [-2.2232884972740754, 6.4045034603489714, 0.8972830446999522], [0.0016676262499605, -0.003299388292089, 8.824537554621752]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8556755064907984,0.0,0.8813551821414939],[-2.23534724960257,6.4585373576720375,0.9054798699783247],[0.0,0.0,8.87723865]],"pbc":[true,true,true],"a":3.95512586,"b":6.8941552,"c":8.87723865,"alpha":82.45295456,"beta":77.1241804... | 0.000612 | 0.000612 | [
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cd-251023-fde33dcc84864bd6a18e9c6459cedc6c | Mo1 S2 O8 | Mo1 S2 O8 | P1 | 1 | 0.008128 | 2026-02-22 05:57:12 | 1,064 | 1.782324 | 1.97843 | 2.037081 | 0.196107 | 0.058651 | 0.254757 | 0.254757 | -71.805365 | 0.351536 | 0.087671 | 0.06556 | -68.488754 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.261518161399128, -0.2869768293585202, -0.0733414065846043], [-0.6421944259519959, 4.808139093782805, 0.0983546329338381], [-0.1148782996528996, 0.066683832068328, 6.347253605319509]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.40727101949308,0.0,0.016070386314172277],[-0.3969714220540824,4.865838470308738,0.05301606313790492],[0.0,0.0,7.01665675]],"pbc":[true,true,true],"a":5.407294900000001,"b":4.8822926,"c":7.01665675,"alpha":89.37782173,"beta":8... | 0.168255 | 0.351536 | [
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cd-251023-068ac7bf50024cecbc0eb0c0e6c5f41d | B3 O2 F5 | B3 O2 F5 | P1 | 1 | -0.000418 | 2026-02-22 00:51:34 | 1,064 | 1.390863 | 1.418979 | 1.426955 | 0.028115 | 0.007976 | 0.036092 | 0.036092 | -65.535311 | 0.000431 | 0.000493 | 0.000526 | -65.86425 | 0.067672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.139433228460924, -0.0732414039646563, -0.3536394054064325], [-1.9569836114457215, 4.2050475780151135, -0.6977587334419703], [0.0276414776168899, 0.1791903163766265, 6.212201160825205]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.481080450715668,0.0,-0.3794579230093543],[-2.0262670493963877,4.631439487853626,-0.8316274754384605],[0.0,0.0,6.279011]],"pbc":[true,true,true],"a":5.49419978,"b":5.12324059,"c":6.279011,"alpha":99.34184444,"beta":93.9602963,... | 0.000483 | 0.000526 | [
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cd-251207-028e99cbdd854031bfa5931c5011227c | Hf4 Zn1 N6 | Hf4 Zn1 N6 | Pmmm | 47 | 0.003266 | 2026-02-22 08:34:41 | 1,064 | 3.620056 | 3.190327 | 3.393001 | 0.429729 | 0.202674 | 0.227055 | 0.429729 | -106.029992 | 0.088355 | 0.113515 | 0.587415 | -106.323547 | 0.008874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2128584931513533, -6.97958769203e-05, 0.0015762119163345], [-6.74408826095e-05, 4.282745590844561, -0.0036368759144919], [-0.0036638054745197, -0.0011418870250437, 9.855680533487064]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.234429440378033,0.0,0.002797297850684865],[0.00002228738114269413,4.283075610222059,-0.003192385072303819],[0.0,0.0,9.97614439]],"pbc":[true,true,true],"a":3.2344306499999997,"b":4.2830768,"c":9.97614439,"alpha":90.0427053300... | 0.263095 | 0.587415 | [
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0.0473168... | 2 | 2 | 0.302321 | 0.524114 | 0.312917 | 0.671269 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=584-step=22815.ckpt |
cd-251023-1a0fd59d76ed4c978adaaae19229c988 | K2 N2 O6 | K2 N2 O6 | P2_1/m | 11 | 0.000223 | 2026-02-22 00:53:56 | 1,064 | 1.697707 | 1.737328 | 1.427025 | 0.039622 | 0.310303 | 0.270682 | 0.310303 | -58.501496 | 0.002768 | 0.003079 | 0.000771 | -58.694927 | 0.011831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.379810825961237, 0.0015613016309357, -1.4203842414853642], [-0.0093297106577304, 5.456192979602918, -0.0148218856602133], [0.1473948776495196, 0.0040050429828878, 6.869788102751377]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.376521667064264,0.0,-1.5938520688782314],[-0.0118769774494269,5.444978527015406,-0.018667498469407334],[0.0,0.0,7.25950213]],"pbc":[true,true,true],"a":4.65771471,"b":5.445023479999999,"c":7.25950213,"alpha":90.19643092000001... | 0.002206 | 0.003079 | [
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cd-251023-4e2c09cd13a64543b830c63aab36546b | B3 O1 F7 | B3 O1 F7 | P1 | 1 | 0.006901 | 2026-02-22 03:41:53 | 1,064 | 1.350222 | 1.349185 | 1.391258 | 0.001037 | 0.042074 | 0.041036 | 0.042074 | -66.808664 | 0.000296 | 0.000296 | 0.000395 | -67.246132 | 0.043595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.221010708832731, 0.0026168897364776, 0.5572336315538423], [-0.5533119045630189, 4.182197036547325, 0.5018936780660652], [0.0893195933942779, 0.1448873311000222, 8.699214325903093]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.434947368325454,0.0,0.5272098747079428],[-0.5805867370269716,4.385492108347628,0.4492421584028974],[0.0,0.0,8.93459936]],"pbc":[true,true,true],"a":4.466173799999999,"b":4.4465088,"c":8.93459936,"alpha":84.20136715,"beta":83.... | 0.000329 | 0.000395 | [
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cd-251023-538a88463afa43218cbd2eb5fb20cc66 | K1 Rb1 N2 O6 | K1 Rb1 N2 O6 | Pm | 6 | 0.000362 | 2026-02-22 00:17:34 | 1,064 | 1.687989 | 1.722094 | 1.424044 | 0.034105 | 0.298051 | 0.263945 | 0.298051 | -58.366767 | 0.002666 | 0.002932 | 0.000702 | -58.522366 | 0.012371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.492760872769109, -0.0005390710833683, -1.5522610840812727], [0.0024427820090772, 5.5402873947153655, 0.0103641649786532], [0.1504704937034045, -0.0036383714630145, 7.063676154146521]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.492105278084309,0.0,-1.7250939162053465],[0.003822778111806931,5.511133809605847,0.013726660949783953],[0.0,0.0,7.4146116]],"pbc":[true,true,true],"a":4.81195998,"b":5.51115223,"c":7.4146116,"alpha":89.8572929,"beta":111.0081... | 0.0021 | 0.002932 | [
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cd-251023-896c2e0924944ec1b9ad351134a2ab41 | Cs2 Be2 F6 | Cs2 Be2 F6 | Pmma | 51 | 0.003085 | 2026-02-22 01:24:01 | 1,064 | 1.479561 | 1.493352 | 1.488959 | 0.013791 | 0.004393 | 0.009399 | 0.013791 | -51.251404 | 0.000507 | 0.000569 | 0.000537 | -51.72237 | 0.012126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.66816807955448, -0.0002921615769384, 0.0136234607549675], [0.0014657291084672, 5.262746656875551, -0.0032095325859996], [-0.0035226775820212, 0.0008606103780793, 5.977388578319929]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.778122823083922,0.0,0.01748221262391267],[0.0017717660406627559,5.212046958567082,-0.0040587044828473764],[0.0,0.0,6.16510547]],"pbc":[true,true,true],"a":5.778149270000001,"b":5.2120488400000005,"c":6.16510547,"alpha":90.044... | 0.000538 | 0.000569 | [
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cd-251023-dcca07c86ad54412b15fb208d1d7e63b | Sr2 P1 N3 O4 | Sr2 P1 N3 O4 | P1 | 1 | 0.009782 | 2026-02-22 00:20:53 | 1,064 | 2.104381 | 1.714643 | 1.696526 | 0.389738 | 0.018117 | 0.407855 | 0.407855 | -72.416592 | 0.004586 | 0.0014 | 0.001326 | -72.468185 | 0.018315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.571743223249824, -0.0296156788648039, -1.3499465721015642], [0.8088747490546018, 5.09210867435189, -0.1510145282109773], [0.0312467233467988, -0.0002826346824582, 6.4101851338131395]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.579762010823978,0.0,-1.4021611673264205],[0.842982754734173,5.116629344011944,-0.1582203413241183],[0.0,0.0,6.5510201]],"pbc":[true,true,true],"a":4.7896008199999995,"b":5.188019799999999,"c":6.5510201,"alpha":91.74763474,"be... | 0.002437 | 0.004586 | [
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cd-251023-037c9dbfc13c42cabd84a46de6957c76 | Cs4 Na1 F5 | Cs8 Na2 F10 | I4mm | 107 | 0.004712 | 2026-02-22 01:32:11 | 1,064 | 1.547159 | 1.547159 | 1.563874 | 0 | 0.016715 | 0.016715 | 0.016715 | -39.962604 | 0.000905 | 0.000905 | 0.001023 | -40.28429 | 0.015091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.33913369076544, -4.71302739487e-05, 0.6954472475905531], [0.1112122614733436, 4.319703037064181, -0.6981876548127306], [-0.009268135064575, -0.0014647356992574, 13.948463369363822]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4141903138486045,0.0,0.7059766688436896],[0.11263063883173155,4.379059530002864,-0.705281736659799],[0.0,0.0,14.10053282]],"pbc":[true,true,true],"a":4.47028849,"b":4.436921269999999,"c":14.10053282,"alpha":99.14638868,"beta"... | 0.000944 | 0.001023 | [
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cd-251023-8acc82c22ef04eb9bdc54690970c70af | K1 Na2 C2 O6 | K1 Na2 C2 O6 | P1 | 1 | 0.001011 | 2026-02-22 03:47:18 | 1,064 | 1.993535 | 2.031733 | 1.747731 | 0.038198 | 0.284002 | 0.245804 | 0.284002 | -69.524068 | 0.134836 | 0.14436 | 0.085225 | -69.569214 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.267394580238708, 0.0825258371723184, 1.281811816095812], [-2.290946943680641, 4.569626409878725, -1.5079317096666374], [0.1780135555030714, -0.2178556780526128, 6.329011504050833]], "pbc": [true, true, true], "a": 5.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.358486106293569,0.0,1.1609456755862233],[-2.41754984886345,4.716492907450027,-1.312044028121296],[0.0,0.0,6.48335746]],"pbc":[true,true,true],"a":5.4828066,"b":5.45997364,"c":6.48335746,"alpha":103.90438092,"beta":77.77548651... | 0.121473 | 0.14436 | [
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cd-251023-47f1d187baf047ed81bb8a86a06d8878 | K6 O5 | K6 O5 | P-3 | 147 | 0.003869 | 2026-02-22 05:42:51 | 1,064 | 1.86297 | 1.689709 | 1.689857 | 0.173261 | 0.000148 | 0.173113 | 0.173261 | -42.262372 | 0.007569 | 0.004172 | 0.004172 | -42.538475 | 0.00795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.120424151718482, 0.0004408459173259, 0.0043945766708896], [-3.35268026909e-05, 6.070508249091684, -3.510872343616516], [-0.0039378236614867, 0.0072768538671086, 7.01207291644027]], "pbc": [true, true, true], "a": 5.12... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.320267784088022,0.0,0.007334687231754887],[-0.002680075115077808,6.048561722127562,-3.4991184279335035],[0.0,0.0,6.97605584]],"pbc":[true,true,true],"a":5.32027284,"b":6.987770449999998,"c":6.97605584,"alpha":120.04955979,"be... | 0.005304 | 0.007569 | [
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cd-251023-d82576342410489d8d482316e2dcbdb1 | Na3 B1 P1 O5 F1 | Na3 B1 P1 O5 F1 | P1 | 1 | 0.008561 | 2026-02-22 05:40:59 | 1,064 | 1.544701 | 1.551645 | 1.560032 | 0.006944 | 0.008388 | 0.015331 | 0.015331 | -67.948636 | 0.000842 | 0.000902 | 0.000865 | -67.809189 | 0.027915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.57721949219199, 0.0226024407901352, 0.0969586833938175], [0.0901945395899502, 4.750520141858428, -2.237253546353006], [0.0245458004383128, -0.0021260413883657, 6.144651054442472]], "pbc": [true, true, true], "a": 4.57... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.593131077934244,0.0,0.08101128022321932],[0.0759232253369507,4.872646609505394,-2.2919996656495396],[0.0,0.0,6.29905177]],"pbc":[true,true,true],"a":4.59384544,"b":5.38532374,"c":6.29905177,"alpha":115.18871652000001,"beta":8... | 0.00087 | 0.000902 | [
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cd-251023-f18c1a90da0342e8bd871402a41a73bf | K2 Rb3 F6 | K2 Rb3 F6 | Pm | 6 | 0.005094 | 2026-02-22 04:20:40 | 1,064 | 1.392032 | 1.296813 | 1.181682 | 0.095219 | 0.115131 | 0.210349 | 0.210349 | -42.241293 | 0.01232 | 0.047154 | 0.113017 | -42.973701 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.757619282429191, 0.0040269198223466, -0.0031304820209661], [-0.0065539170379553, 6.779264611399868, -2.003120484778546], [-0.0008647864611674, 0.3568843458407193, 9.357333097151733]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7376087985301014,0.0,-0.0026669168404626414],[-0.013876763159033929,6.794814270080814,-2.4350571852963525],[0.0,0.0,10.17268837]],"pbc":[true,true,true],"a":3.7376097500000003,"b":7.217977350000002,"c":10.17268837,"alpha":109... | 0.057497 | 0.113017 | [
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-0... | 8 | 8 | 0.100401 | 0.034019 | 0.055895 | 0.039378 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e1370009d6c0456fa1b6303a1134d55b | Na2 I2 O6 | Na2 I2 O6 | P2_1 | 4 | 0.004298 | 2026-02-21 23:20:09 | 1,064 | 1.89542 | 1.87745 | 1.716481 | 0.01797 | 0.160968 | 0.178939 | 0.178939 | -44.097799 | 0.004194 | 0.004208 | 0.002913 | -44.049404 | 0.054769 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.728637822287184, 0.0059223170607037, 0.0231407888768207], [-0.0137613667144473, 5.4843291931184295, -0.622429699765497], [-0.0054020136974786, 0.1711433982578184, 6.333227942857441]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.894807630157224,0.0,0.029236116516848012],[-0.020105480459993448,5.779622642991993,-0.8093613778644365],[0.0,0.0,6.64725056]],"pbc":[true,true,true],"a":5.89488013,"b":5.83605243,"c":6.64725056,"alpha":97.97164548,"beta":89.7... | 0.003772 | 0.004208 | [
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cd-251023-157f2dd4ff4e4e298e784b4da382c2e7 | Cs1 Rb1 N2 O6 | Cs1 Rb1 N2 O6 | Pm | 6 | 0.001513 | 2026-02-21 23:11:13 | 1,064 | 1.530229 | 1.719304 | 1.62142 | 0.189075 | 0.097884 | 0.091191 | 0.189075 | -58.120026 | 0.001372 | 0.002763 | 0.002066 | -58.21384 | 0.025023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.53018740209413, 0.0028708459723471, 0.0911110291543274], [-0.0126257429560813, 5.904192003530157, -0.0037218280683747], [-0.0439133730099873, 0.0085479321199033, 7.46477616463479]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.735486424020481,0.0,0.11947838206505343],[-0.017135581442873384,5.83013736524429,-0.010603738981497978],[0.0,0.0,7.47392049]],"pbc":[true,true,true],"a":4.73699343,"b":5.83017219,"c":7.47392049,"alpha":90.10420787,"beta":88.5... | 0.002067 | 0.002763 | [
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cd-251201-2e0a50087bd84a5dbd92e1e466a24ee9 | Rb6 O1 F4 | Rb6 O1 F4 | Pmm2 | 25 | 0.002778 | 2026-02-22 04:22:07 | 1,064 | 1.511801 | 1.60431 | 1.621857 | 0.092509 | 0.017547 | 0.110056 | 0.110056 | -41.354719 | 0.169831 | 0.342359 | 0.307117 | -42.004871 | 0.03323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.137474314877303, 0.0002498697174205, 0.0017915279392457], [6.33508452292e-05, 5.569345237933821, -0.0056779309374683], [-0.0018545940384537, -0.0040263668573501, 12.481383831540361]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.187589341689946,0.0,0.0024183614226390947],[-0.0002797045525239877,5.63343775262318,-0.003972216856900315],[0.0,0.0,12.64572445]],"pbc":[true,true,true],"a":4.18759004,"b":5.633439159999999,"c":12.64572445,"alpha":90.04040006... | 0.273102 | 0.342359 | [
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-0.1... | 8 | 8 | 0.53366 | 0.143595 | 0.496003 | 0.113647 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251027-f7e7420a049b4de5863ca624e7f5e777 | Na3 N6 F1 | Na3 N6 F1 | P1 | 1 | 0.006059 | 2026-02-21 23:36:39 | 1,064 | 1.343689 | 2.124438 | 1.37237 | 0.780748 | 0.752067 | 0.028681 | 0.780748 | -61.661235 | 0.000521 | 0.005907 | 0.000765 | -61.48476 | 0.027794 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5139169769349103, 0.0382544339807155, 0.4741683254506176], [-1.7953030762850517, 5.204443998978712, -0.4086354891310824], [-0.0840932661351372, 0.1534213231465638, 9.423554537759602]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5986002292810952,0.0,0.5185839685831549],[-1.8862264294465736,5.28664681978614,-0.5225443456575741],[0.0,0.0,9.66746896]],"pbc":[true,true,true],"a":3.6357740500000006,"b":5.6373342399999995,"c":9.66746896,"alpha":95.31858231... | 0.002398 | 0.005907 | [
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-0.00454... | 8 | 8 | 0.786126 | 0.022585 | 0.802321 | 0.019249 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=464-step=8835.ckpt |
cd-251023-60626d33dc4143ce957a303e3eb58f54 | K4 N1 O6 | K4 N1 O6 | P1 | 1 | 0.007474 | 2026-02-22 08:27:01 | 1,064 | 1.31199 | 1.24346 | 1.584201 | 0.06853 | 0.340741 | 0.272211 | 0.340741 | -52.745058 | 0.102554 | 0.363582 | 0.158408 | -53.025883 | 0.034915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318127744671736, -0.0414745221875413, -0.6471503580764932], [-1.4259057422740857, 5.890296903228742, -3.452461169228127], [0.0911850523179955, -0.0086881512878351, 8.094136649491672]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.38064763618156,0.0,-0.705188928564284],[-1.3465605532202205,5.948774825763509,-3.475469039131193],[0.0,0.0,8.19932737]],"pbc":[true,true,true],"a":4.43704464,"b":7.01997381,"c":8.19932737,"alpha":119.67521745000002,"beta":99.... | 0.208181 | 0.363582 | [
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-0.06736... | 7 | 7 | 0.216993 | 0.149744 | 0.20621 | 0.139119 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-97c3308cc49843288c174faafb44c4c3 | Rb4 P1 O3 F3 | Rb4 P1 O3 F3 | P1 | 1 | 0.006763 | 2026-02-22 02:49:48 | 1,064 | 1.494925 | 1.497799 | 1.501733 | 0.002874 | 0.003934 | 0.006808 | 0.006808 | -56.056991 | 0.000736 | 0.000734 | 0.000766 | -56.437382 | 0.024371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.565113671931935, -0.0143722525963971, 1.437847131389194], [-0.7584080401978502, 5.666796670338688, -0.9633381558679861], [0.0547245992123062, -0.0178410782595784, 7.965410233376287]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.6469359794099185,0.0,1.4186748729556058],[-0.7527027934669706,5.684457156630102,-0.9586752745616457],[0.0,0.0,8.07323802]],"pbc":[true,true,true],"a":5.82241568,"b":5.81366261,"c":8.07323802,"alpha":99.4914484,"beta":75.89749... | 0.000745 | 0.000766 | [
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-0.... | 8 | 8 | 0.108644 | -0.003173 | 0.084329 | -0.006257 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
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