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cd-251023-759cd44457924e238c80078f00c4cf0c | Na3 P2 O7 | Na3 P2 O7 | P1 | 1 | 0.006719 | 2026-02-22 17:27:51 | 1,064 | 1.357667 | 1.476871 | 1.476382 | 0.119204 | 0.000489 | 0.118715 | 0.119204 | -74.33768 | 0.148858 | 0.177334 | 0.096452 | -74.18325 | 0.022949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.34776064583724, -0.0083616594001091, 1.124652901983738], [-2.600246505469685, 4.85887182082781, 0.247002161872028], [0.045089739035732, -0.0481657765212612, 6.670253303729677]], "pbc": [true, true, true], "a": 5.46474... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.493506144428942,0.0,1.1087481078119525],[-2.676284068295413,4.919113157735428,0.30509157164097805],[0.0,0.0,6.79425993]],"pbc":[true,true,true],"a":5.60427802,"b":5.60831985,"c":6.79425993,"alpha":86.88158073,"beta":78.589347... | 0.140882 | 0.177334 | [
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cd-251027-dbd2715b25b04103b0e37c250327c743 | Mo3 O9 | Mo3 O9 | R3m | 160 | 0.0007 | 2026-02-22 18:55:57 | 1,064 | 2.940581 | 2.931041 | 2.453294 | 0.00954 | 0.477747 | 0.487287 | 0.487287 | -98.864885 | 0.020387 | 0.020027 | 0.012371 | -84.228317 | 0.003088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.462023671966337, 0.0010465306096465, -0.0117411572933827], [-2.736920548701542, 4.736456762232124, -0.0067587899535088], [0.0021079402572818, 0.001457479876645, 6.7905681835798095]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.481855891768566,0.0,-0.013518356527835729],[-2.7477675770220853,4.756059278032758,-0.006968023267777709],[0.0,0.0,6.82992509]],"pbc":[true,true,true],"a":5.48187256,"b":5.492756600000001,"c":6.82992509,"alpha":90.07268453,"be... | 0.017595 | 0.020387 | [
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cd-251023-9a3744cefe57485e8872f5fd53b55dd4 | K2 N2 O6 F1 | K2 N2 O6 F1 | P1 | 1 | 0.008055 | 2026-02-22 11:50:30 | 1,064 | 1.541548 | 1.805335 | 1.673593 | 0.263787 | 0.131741 | 0.132046 | 0.263787 | -60.592108 | 0.025883 | 0.027086 | 0.026739 | -60.795158 | 0.02198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.313056734040291, -0.0125322725855958, -0.2628734897505349], [-0.0240063220962976, 4.859900243757095, -0.0621186508861064], [-0.1220020818558008, -0.005768513338438, 7.002995318519389]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.291310784067765,0.0,-0.17323590634230163],[-0.01301325760671043,5.0194119015060705,-0.05898714274145859],[0.0,0.0,7.08127745]],"pbc":[true,true,true],"a":5.29414587,"b":5.019775359999999,"c":7.08127745,"alpha":90.673295490000... | 0.026569 | 0.027086 | [
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cd-251023-0d310757a01d4708978f6106c69f3ae0 | Cs6 F6 | Cs4 F4 | Fm-3m | 225 | 0.000038 | 2026-02-22 15:50:58 | 1,064 | 1.584772 | 1.584929 | 1.585024 | 0.000158 | 0.000095 | 0.000252 | 0.000252 | -47.670616 | 0.000883 | 0.000883 | 0.000883 | -48.1595 | 0.000825 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.075379811414937, -0.0012125042516122, -0.0001525697472418], [-0.0013626551240003, 5.766573083688742, -1.9200269461704271], [0.0024863967306857, 0.0007758119839746, 9.605671432986066]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.122986873146267,0.0,-0.0017386674173193587],[0.00028721635736092495,5.809321373983731,-1.9357844785273848],[0.0,0.0,9.68215657]],"pbc":[true,true,true],"a":6.1229871199999995,"b":6.123354999999999,"c":9.68215657,"alpha":108.4... | 0.000883 | 0.000883 | [
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cd-251023-bbed5d62e6ac4387b4480940f2aab3ee | Na3 N3 O6 | Na2 N2 O4 | Cm | 8 | 0.003176 | 2026-02-22 23:41:50 | 1,064 | 1.448656 | 1.58739 | 1.970672 | 0.138734 | 0.383282 | 0.522016 | 0.522016 | -69.346319 | 0.001829 | 0.002646 | 0.006876 | -68.966187 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4334649222484996, 0.0113946425871973, 0.8360507341836246], [-0.3639785288886879, 5.351466476978046, 1.2493924215243302], [-0.2604185441731765, 0.4556776046974938, 8.549890544462922]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6550538109217467,0.0,0.8887995836002516],[-0.2877040194621357,5.986805042926671,0.8413865615717423],[0.0,0.0,7.94111826]],"pbc":[true,true,true],"a":3.76156657,"b":6.0524821,"c":7.94111826,"alpha":82.00914015,"beta":76.332652... | 0.003784 | 0.006876 | [
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cd-251023-91b97f906b0c4b8888a5cb18d59b97b2 | Cs6 O1 F5 | Cs6 O1 F5 | Pmmm | 47 | 0.005694 | 2026-02-22 18:07:17 | 1,064 | 1.643244 | 1.579783 | 1.643154 | 0.063461 | 0.06337 | 0.00009 | 0.063461 | -46.645909 | 0.00715 | 0.003956 | 0.007364 | -47.145454 | 0.010396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3457376568724975, 0.0004587061915784, 0.0013732601437318], [0.0002060738296713, 6.011672344011987, -0.001404603487219], [0.0024042044355554, -0.0032100967458709, 12.938278252823865]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.334198470279221,0.0,0.000586784017935457],[-0.0004300725522196372,6.130698364333424,0.00008444936835550736],[0.0,0.0,13.05516208]],"pbc":[true,true,true],"a":4.33419851,"b":6.130698379999999,"c":13.05516208,"alpha":89.9992107... | 0.006157 | 0.007364 | [
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cd-251023-5029a60bfea84c73905dd3cb5bc1435c | K4 Rb2 F6 | K8 Rb4 F12 | C2/m | 12 | 0.000361 | 2026-02-22 14:02:06 | 1,064 | 1.455301 | 1.455644 | 1.455438 | 0.000344 | 0.000206 | 0.000137 | 0.000344 | -49.254064 | 0.000584 | 0.000584 | 0.000584 | -50.020481 | 0.002296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.629486198506355, -0.0028950147350651, -1.1232832593125783], [-1.7063050757461018, 5.568923253660974, -3.365425548101685], [0.0007381571416232, 0.0030949909669171, 6.727229683704981]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.675684349289251,0.0,-1.1312725798400374],[-1.7157828613832602,5.6000559879375995,-3.3895564023117375],[0.0,0.0,6.77069108]],"pbc":[true,true,true],"a":6.770859559999999,"b":6.76709912,"c":6.77069108,"alpha":120.05874410999999... | 0.000584 | 0.000584 | [
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cd-251023-bb0212dcf991431baeaa467877ee5ede | K7 N2 O9 | K7 N2 O9 | Pm | 6 | 0.004239 | 2026-02-22 20:22:59 | 1,064 | 1.299825 | 1.554902 | 1.597785 | 0.255077 | 0.042883 | 0.29796 | 0.29796 | -85.844964 | 0.083934 | 0.113673 | 0.108244 | -86.304222 | 0.020515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9032566462698988, -0.0006394158166199, 0.0011744564915873], [-0.004308717217317, 7.927128668214618, -0.9516984444242256], [-0.0037209542359029, -0.0464390158999042, 11.198452684976061]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9895556949712407,0.0,0.002486773291319732],[-0.003486774391718607,7.910408817849801,-0.9181360533067342],[0.0,0.0,11.19019206]],"pbc":[true,true,true],"a":3.98955647,"b":7.9635139,"c":11.19019206,"alpha":96.62051531,"beta":89... | 0.10195 | 0.113673 | [
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cd-251023-9bada1dd4de5478e92f4d55ebf323738 | K8 Rb2 F8 | K8 Rb2 F8 | Pm | 6 | 0.007665 | 2026-02-22 15:45:02 | 1,064 | 1.393541 | 1.27933 | 1.315467 | 0.114211 | 0.036137 | 0.078074 | 0.114211 | -65.56974 | 0.035449 | 0.547161 | 1.22542 | -66.849701 | 0.040161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7392752931271804, 0.0054074627769935, -0.0047849637466481], [-0.0347487313361087, 10.947665216942754, -2.788541529607917], [0.0097848563550981, 0.0092756217681004, 10.806196976190511]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7928729310281866,0.0,-0.00827137893319745],[-0.04863410634513229,10.974968916955781,-2.808541984283406],[0.0,0.0,10.84715332]],"pbc":[true,true,true],"a":3.7928819500000004,"b":11.32873409,"c":10.84715332,"alpha":104.35405656... | 0.602677 | 1.22542 | [
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-0.... | 8 | 8 | 0.757073 | 0.459116 | 0.730301 | 0.442563 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-de46d0a8ba5742cdb8acc3b0464a2d15 | Na2 As2 O4 F4 | Na2 As2 O4 F4 | P1 | 1 | 0.006488 | 2026-02-22 17:10:18 | 1,064 | 1.672993 | 1.709886 | 1.70253 | 0.036893 | 0.007355 | 0.029537 | 0.036893 | -60.636269 | 0.002301 | 0.003012 | 0.003084 | -60.879635 | 0.021042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.087535552264138, -0.0340512676990884, 0.2408517469505904], [1.2026852671141193, 5.974656111049745, -1.3822462254383927], [0.0375393518558722, 0.0289929109803981, 5.586137703534067]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.182324960960224,0.0,0.21349067958518006],[1.277161467542028,6.029330652347698,-1.4640065173145842],[0.0,0.0,5.75465827]],"pbc":[true,true,true],"a":5.18672057,"b":6.33461006,"c":5.75465827,"alpha":103.36256834999999,"beta":87... | 0.002799 | 0.003084 | [
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cd-251023-d005d7bb6f18496fbbdb945cd50fdc3e | Cs1 K2 Rb3 F6 | Cs1 K2 Rb3 F6 | Pm | 6 | 0.000886 | 2026-02-22 15:43:38 | 1,064 | 1.495794 | 1.49546 | 1.494457 | 0.000334 | 0.001003 | 0.001338 | 0.001338 | -48.595742 | 0.000669 | 0.000669 | 0.000669 | -49.278168 | 0.0043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9985063003948187, 0.000203281369969, 1.08653650817e-05], [-0.0031463546189653, 6.935555913760412, 0.0016990362980941], [0.0021199053783443, -0.0084534385098825, 9.818833502061002]], "pbc": [true, true, true], "a": 3.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.037393178380745,0.0,-0.0008601197117528257],[-0.003532074280788356,6.986556932822171,0.0077282625572816805],[0.0,0.0,9.88625976]],"pbc":[true,true,true],"a":4.03739327,"b":6.9865621,"c":9.88625976,"alpha":89.93662163,"beta":9... | 0.000669 | 0.000669 | [
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cd-251023-504584d1221348b6b987bfeeaff80e87 | Rb2 Na4 F6 | Rb4 Na8 F12 | Cmc2_1 | 36 | 0.006274 | 2026-02-22 15:26:16 | 1,064 | 1.362938 | 1.363232 | 1.364954 | 0.000293 | 0.001723 | 0.002016 | 0.002016 | -49.99852 | 0.000587 | 0.000587 | 0.000586 | -50.020767 | 0.017511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.88076191191056, -0.0034840642282478, 0.0034212920503145], [0.0023134265091122, 5.808419805455083, -3.3944977601232864], [0.0010636760565966, 0.081260777408512, 6.740569138262799]], "pbc": [true, true, true], "a": 5.88... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.025865073096067,0.0,0.002567321351518241],[0.006470652266939864,5.906635531674655,-3.5550019874148284],[0.0,0.0,6.91793634]],"pbc":[true,true,true],"a":6.02586562,"b":6.89394113,"c":6.91793634,"alpha":121.04228188000003,"beta... | 0.000587 | 0.000587 | [
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cd-251023-4b6d25b750af4cc39b2c3c43e5749aa1 | Cs2 Rb3 Na1 F6 | Cs2 Rb3 Na1 F6 | P1 | 1 | 0.004674 | 2026-02-22 20:17:37 | 1,064 | 1.495092 | 1.49683 | 1.494423 | 0.001738 | 0.002407 | 0.000669 | 0.002407 | -48.053386 | 0.000736 | 0.000735 | 0.000736 | -48.540569 | 0.018984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9647595606521446, 0.0100845092442978, -0.0274502290240757], [0.0015857013000459, 5.934035141342837, 0.1154255315223923], [0.037002024589804, 0.0398486505567018, 12.388532160454293]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.047629484441707,0.0,-0.039788329057239856],[-0.013996176876084926,6.012660237176554,0.09660325876071035],[0.0,0.0,12.42471031]],"pbc":[true,true,true],"a":4.04782504,"b":6.01345252,"c":12.42471031,"alpha":89.07953092000001,"b... | 0.000736 | 0.000736 | [
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cd-251023-9d91faf543a64813beabca6bb761a707 | Cs4 C1 O3 F3 | Cs4 C1 O3 F3 | P1 | 1 | 0.003352 | 2026-02-22 10:48:13 | 1,064 | 1.420326 | 1.611668 | 1.586619 | 0.191341 | 0.025048 | 0.166293 | 0.191341 | -55.674855 | 0.089592 | 0.140258 | 0.060506 | -55.909191 | 0.017004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087600956549256, 0.0187190604674629, -0.7504874053123913], [-0.4767400924558457, 8.430942240398375, -2.267352940719056], [0.0805134427775618, -0.0507197221463706, 8.980666350610965]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.149136234312924,0.0,-0.8031884251373603],[-0.49309502246739856,8.531178295335078,-2.2623436146459026],[0.0,0.0,9.16990114]],"pbc":[true,true,true],"a":4.22616175,"b":8.83981586,"c":9.16990114,"alpha":104.82849478,"beta":100.9... | 0.096786 | 0.140258 | [
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cd-251023-31b6227a0cc84e289d9d5cff10089e4b | Y2 P2 O8 | Y2 P2 O8 | Pmn2_1 | 31 | 0.004957 | 2026-02-22 14:35:24 | 1,064 | 1.863036 | 1.862445 | 1.840299 | 0.000591 | 0.022146 | 0.022736 | 0.022736 | -98.913998 | 0.00153 | 0.001503 | 0.001413 | -98.898651 | 0.007556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.727986925543357, 0.0001713664469896, 0.0009825141094453], [9.88135116509e-05, 4.661958528182265, -0.0001098143158639], [-0.0011270248712733, 0.0001652683718112, 6.733168358812482]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.772653775212196,0.0,0.0017876388531274756],[-0.000070690860749937,4.703922353995775,-0.0002269132406652917],[0.0,0.0,6.77567694]],"pbc":[true,true,true],"a":4.77265411,"b":4.70392236,"c":6.77567694,"alpha":90.0027639,"beta":8... | 0.001482 | 0.00153 | [
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cd-251023-2d9977c9acec4ab8adda61abf2d87d1b | K3 Na2 P1 O4 F2 | K6 Na4 P2 O8 F4 | Cm | 8 | 0.003115 | 2026-02-22 18:19:30 | 1,064 | 1.494691 | 1.503596 | 1.500167 | 0.008905 | 0.003429 | 0.005476 | 0.008905 | -62.935032 | 0.000803 | 0.000898 | 0.000867 | -63.009216 | 0.018957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.567922407856156, -0.0231210882428809, 0.0243547193469083], [-0.0391537044901257, 5.641756240589207, -3.249690128381045], [0.0109593842288387, 0.0507874889012843, 6.610993969715914]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.5936312387075136,0.0,0.015444330674972995],[-0.009732048241330015,5.764734605520624,-3.3363333918988753],[0.0,0.0,6.69717021]],"pbc":[true,true,true],"a":5.59365256,"b":6.6605840800000005,"c":6.69717021,"alpha":120.0600268099... | 0.000856 | 0.000898 | [
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cd-251023-56bb4c77643847bc832f56b0699812a0 | Ga1 P3 O8 | Ga1 P3 O8 | P1 | 1 | 0.007781 | 2026-02-22 13:12:21 | 1,064 | 1.688491 | 1.634045 | 1.706137 | 0.054447 | 0.072092 | 0.017646 | 0.072092 | -81.93944 | 0.001718 | 0.001255 | 0.001729 | -82.011543 | 0.051066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.951751915989309, -0.1236294788002067, -0.3461147319977876], [-0.398409048096089, 4.987938718212372, 1.4258007194160356], [-0.1088080952747229, 0.0030168258207872, 7.533010421137463]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.970572115766206,0.0,-0.2805134598397619],[-0.2512995800543778,5.152465781837871,1.4443695116938875],[0.0,0.0,7.6636289]],"pbc":[true,true,true],"a":4.978481189999999,"b":5.35698221,"c":7.6636289,"alpha":74.35812232,"beta":93.... | 0.001567 | 0.001729 | [
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cd-251023-ae6e0891efa0451eb71504b3db27255e | As4 O8 | As4 O8 | P1 | 1 | 0.003003 | 2026-02-22 14:44:38 | 1,064 | 2.197875 | 2.032073 | 2.073817 | 0.165802 | 0.041745 | 0.124057 | 0.165802 | -71.551483 | 0.007234 | 0.004429 | 0.00434 | -71.395401 | 0.043248 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.853902627369296, 0.0098602715014771, 0.1244688866683857], [0.0268312272834802, 4.641451144442818, -0.1393934677463362], [-0.0599473653112293, 0.0528140175030221, 5.649850719118475]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.897448748092692,0.0,0.20629984432564433],[0.019563729924490975,4.68685536295081,-0.19102044541355986],[0.0,0.0,5.92759571]],"pbc":[true,true,true],"a":6.90053323,"b":4.69078722,"c":5.92759571,"alpha":92.33387106000002,"beta":... | 0.005334 | 0.007234 | [
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cd-251023-70092cf74e9f4912a292aa95664b9579 | Na2 B2 F8 | Na4 B4 F16 | Cmcm | 63 | 0.000006 | 2026-02-22 13:32:34 | 1,064 | 1.351999 | 1.352553 | 1.348406 | 0.000555 | 0.004147 | 0.003592 | 0.004147 | -65.904371 | 0.000259 | 0.000259 | 0.00026 | -66.365631 | 0.013953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.592357319571972, -0.0425045630654928, 0.0262829032977988], [0.381422917585599, 4.577236096124265, 0.0240135696502985], [-0.0086166413266508, -0.0111201952308117, 6.756745163323379]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.676194033428797,0.0,0.0329939305282321],[0.4314979215817886,4.658683845548639,0.032929068702027456],[0.0,0.0,6.94450802]],"pbc":[true,true,true],"a":4.67631043,"b":4.67874021,"c":6.94450802,"alpha":89.59674781,"beta":89.59574... | 0.000259 | 0.00026 | [
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cd-251023-c1efb5fce5c34b91b8c249ace1f630d5 | K2 Na1 I4 O11 | K2 Na1 I4 O11 | P1 | 1 | 0.004017 | 2026-02-22 12:02:49 | 1,064 | 2.114089 | 2.065147 | 2.145768 | 0.048942 | 0.080621 | 0.031679 | 0.080621 | -77.533874 | 0.059766 | 0.077016 | 0.202538 | -77.774078 | 0.068206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.978874909745969, 0.0400023661673377, -2.0465652474075107], [-3.2798950536274893, 5.679639249266528, -0.5356575734649764], [0.0129329187181491, 0.0452480017371789, 10.607823846459574]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.170441486004995,0.0,-2.1601835459587644],[-3.429644846871321,5.722629816792313,-0.5834503308529952],[0.0,0.0,11.15878078]],"pbc":[true,true,true],"a":6.5376403299999994,"b":6.69711655,"c":11.15878078,"alpha":94.99792312000001... | 0.113107 | 0.202538 | [
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cd-251023-35a3d720eaa046a0b11ba9e68a4ea118 | Rb4 Na1 P1 O4 F2 | Rb4 Na1 P1 O4 F2 | Pm | 6 | 0.0018 | 2026-02-22 13:58:31 | 1,064 | 1.54052 | 1.550871 | 1.55496 | 0.010351 | 0.004089 | 0.01444 | 0.01444 | -61.750654 | 0.000909 | 0.000999 | 0.000997 | -61.942223 | 0.012502 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.915820465311942, 0.0068438813310375, -0.010584207886782], [-0.0082640964524851, 5.545393749881914, -2.7891856599152063], [0.0023030717353098, -0.0319444568046271, 7.546478261804805]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.956145077430871,0.0,-0.012578791432017648],[-0.013904605923374117,5.610529484984398,-2.8048969562106514],[0.0,0.0,7.65355655]],"pbc":[true,true,true],"a":5.95615836,"b":6.2726136,"c":7.65355655,"alpha":116.561976,"beta":90.12... | 0.000968 | 0.000999 | [
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cd-251023-176ebe2859184e9f865e7070792005c5 | K1 Na3 C2 O6 | K1 Na3 C2 O6 | Pmm2 | 25 | 0.000735 | 2026-02-22 22:49:29 | 1,064 | 1.432376 | 1.60882 | 1.609752 | 0.176444 | 0.000932 | 0.177376 | 0.177376 | -74.154491 | 0.000559 | 0.001399 | 0.001398 | -74.072456 | 0.009183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9383989319689245, -0.0005297105684598, 0.0041616492518431], [-0.0184865750817943, 5.272770975067414, -0.0101349139451673], [0.0025294715429072, -0.0005505456247813, 8.06509263796367]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.019800593049716,0.0,0.002996637461756668],[-0.018156794851721305,5.300078091506841,-0.009986430587225722],[0.0,0.0,8.24352383]],"pbc":[true,true,true],"a":4.01980171,"b":5.3001186,"c":8.24352383,"alpha":90.10795620000002,"bet... | 0.001118 | 0.001399 | [
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cd-251104-8d432ff2676a49a29267de62110779d7 | Na4 C4 O10 | Na2 C2 O5 | P1 | 1 | 0.000205 | 2026-02-22 20:19:18 | 1,064 | 1.483779 | 1.663641 | 1.703057 | 0.179862 | 0.039416 | 0.219278 | 0.219278 | -120.716273 | 0.000741 | 0.001473 | 0.001644 | -120.342537 | 0.035086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5141914029115817, -0.0229071718234061, -0.1291395753124691], [0.1285229715864801, 6.394100462967064, -1.1659901908679757], [-0.1550384986978427, -0.0419749074970891, 9.362537696189936]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.661077187218786,0.0,-0.07188919018578296],[0.15907017017874198,6.364096866603121,-1.1567480204895362],[0.0,0.0,9.54572885]],"pbc":[true,true,true],"a":3.66178293,"b":6.470324429999999,"c":9.54572885,"alpha":100.29855709,"beta... | 0.001286 | 0.001644 | [
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cd-251023-0fe2a8f7841a4394b7554ca0a55e5efb | Cs2 Rb3 F7 | Cs2 Rb3 F7 | Pm | 6 | 0.00446 | 2026-02-22 20:03:38 | 1,064 | 1.360549 | 1.358799 | 1.188097 | 0.00175 | 0.170702 | 0.172452 | 0.172452 | -43.884318 | 0.033075 | 0.083272 | 0.118214 | -44.485752 | 0.018858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.143146878872082, -0.0005269605744127, -0.0026934157986717], [-0.0033617404755621, 7.0839973405310595, -2.638407514582486], [0.0033275764041539, -0.0755972505678339, 10.772976302280396]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.220465754414906,0.0,-0.004021110076724167],[-0.0016917974737188039,7.077267534806713,-2.6128643851249387],[0.0,0.0,10.87197675]],"pbc":[true,true,true],"a":4.22046767,"b":7.54418842,"c":10.87197675,"alpha":110.26369814,"beta"... | 0.078187 | 0.118214 | [
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cd-251023-2950272d492d453a8cebee32393ffdc1 | K2 Rb4 F6 | K4 Rb8 F12 | C2/c | 15 | 0.000423 | 2026-02-23 05:25:21 | 1,064 | 1.470612 | 1.470544 | 1.470578 | 0.000068 | 0.000034 | 0.000034 | 0.000068 | -48.791581 | 0.000612 | 0.000612 | 0.000612 | -49.48827 | 0.005049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.754378447407976, -0.0043623698455674, -1.1400183301988236], [1.7374806339112623, 5.685715656616546, -3.4405816215895904], [0.0011008803487571, 0.0030605860625699, 6.863908583375402]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.787167892860694,0.0,-1.1494667850438385],[1.7496935740320552,5.732807489593965,-3.4686441693683183],[0.0,0.0,6.91423232]],"pbc":[true,true,true],"a":6.883815940000001,"b":6.925171599999999,"c":6.91423232,"alpha":120.057895390... | 0.000612 | 0.000612 | [
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cd-251126-94da11da353a496987ab08c796f78cef | Mg1 Cd1 I4 O12 | Mg1 Cd1 I4 O12 | P1 | 1 | 0.006397 | 2026-02-23 00:22:12 | 1,064 | 2.363971 | 2.562493 | 2.498668 | 0.198522 | 0.063825 | 0.134697 | 0.198522 | -78.950471 | 0.012585 | 0.013034 | 0.011906 | -79.412704 | 0.050472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.020624364378331, 0.0283818237793417, -0.1789469240670533], [0.4184243374072465, 6.666424315731615, -1.3083595184508838], [0.0748560992176935, -0.0535467459832253, 8.019131914215837]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.167036888132704,0.0,-0.22870234160049524],[0.40586553065705067,6.6742569208328355,-1.2847067238152283],[0.0,0.0,8.12057814]],"pbc":[true,true,true],"a":5.1720958,"b":6.808884170000001,"c":8.12057814,"alpha":100.87581587,"beta... | 0.012508 | 0.013034 | [
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cd-251023-4625a9f64f2d4e3ea76ad86a71c43a23 | K5 C1 O3 F3 | K10 C2 O6 F6 | Amm2 | 38 | 0.002406 | 2026-02-23 02:39:00 | 1,064 | 1.452068 | 1.520033 | 1.523516 | 0.067966 | 0.003483 | 0.071448 | 0.071448 | -61.38725 | 0.00062 | 0.000921 | 0.000952 | -61.877487 | 0.003249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7977079002988443, 0.0013227660573928, 0.7090339421019726], [0.0050696432174374, 5.551239229102979, 0.003004382024633], [-0.019198353194331, 0.0012659733935036, 10.517878863435488]], "pbc": [true, true, true], "a": 3.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8515625574657153,0.0,0.7200059938197866],[0.0033290620393142947,5.562226494282005,0.0023572001812036223],[0.0,0.0,10.57632495]],"pbc":[true,true,true],"a":3.91828314,"b":5.56222799,"c":10.57632495,"alpha":89.97571879,"beta":7... | 0.000831 | 0.000952 | [
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cd-251023-682012ef9f134f95884b62cd7e1fcaf6 | Rb4 S1 O4 F3 | Rb4 S1 O4 F3 | Pm | 6 | 0.008394 | 2026-02-23 03:57:41 | 1,064 | 1.408846 | 1.539193 | 1.464093 | 0.130347 | 0.0751 | 0.055247 | 0.130347 | -57.037946 | 0.035313 | 0.017737 | 0.019193 | -57.674171 | 0.036238 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.414639805576381, 0.0023576368250987, 0.2809953468541654], [0.0032825467504103, 5.727227995560903, 0.0027263207044989], [-0.3122306436975696, 0.0031629790383505, 10.455545662082805]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.524887247033661,0.0,0.44418459671307997],[0.0006124129688908657,5.655962130621899,0.0014898517087855443],[0.0,0.0,11.38178192]],"pbc":[true,true,true],"a":4.546636619999999,"b":5.65596236,"c":11.38178192,"alpha":89.9849075700... | 0.024081 | 0.035313 | [
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cd-251023-c533a7b83187482e9f6dc0b2c54be103 | K2 Ge4 N6 | K4 Ge8 N12 | Cmc2_1 | 36 | 0.000013 | 2026-02-23 04:46:40 | 1,064 | 2.391427 | 2.433951 | 2.490083 | 0.042524 | 0.056132 | 0.098656 | 0.098656 | -70.94873 | 0.011123 | 0.010785 | 0.010662 | -71.851456 | 0.013654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.326904669689001, -0.0005502287950446, 0.0003954212648444], [0.0007730280536586, 5.189356026989144, -2.8111276196211206], [-0.0004812837192546, 7.293739827e-06, 5.902333278922854]], "pbc": [true, true, true], "a": 5.32... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.341308135834585,0.0,0.0008279218016198108],[0.0010796545924002595,5.160889767317221,-2.8003656689897323],[0.0,0.0,5.8797126]],"pbc":[true,true,true],"a":5.3413082,"b":5.871697559999999,"c":5.8797126,"alpha":118.48483081,"beta... | 0.010857 | 0.011123 | [
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cd-251023-6a5e97314b524770acc4368b6d0ecb14 | Ba2 P2 O6 F2 | Ba2 P2 O6 F2 | P1 | 1 | 0.004965 | 2026-02-23 08:08:28 | 1,064 | 1.593236 | 1.59925 | 1.617622 | 0.006014 | 0.018372 | 0.024386 | 0.024386 | -81.539048 | 0.000879 | 0.000907 | 0.000989 | -81.801971 | 0.02276 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536155280184501, -0.0029178978700036, 0.1093584452163085], [0.139259486175254, 6.556576813589132, 0.9838863195836116], [0.0139495218036923, 0.1070837120431282, 7.545391693151405]], "pbc": [true, true, true], "a": 4.53... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.531813684278575,0.0,0.10243752705777572],[0.1439144887275628,6.662434891838755,0.9015253150082554],[0.0,0.0,7.64563176]],"pbc":[true,true,true],"a":4.53297129,"b":6.72469315,"c":7.64563176,"alpha":82.29562088000002,"beta":88.... | 0.000925 | 0.000989 | [
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cd-251023-851725cbdc4d45d6bfe552bb1a92954c | Rb4 P1 O3 F4 | Rb4 P1 O3 F4 | P1 | 1 | 0.009073 | 2026-02-23 01:32:16 | 1,064 | 1.528167 | 1.49882 | 1.49905 | 0.029347 | 0.00023 | 0.029117 | 0.029347 | -59.139556 | 0.034551 | 0.03406 | 0.049498 | -59.625141 | 0.021836 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.580783192359114, 0.0355310225355977, 0.121626257558278], [0.1300066401489766, 5.291760402588112, -1.9533426038086972], [0.1019530161841243, 0.0168357222684745, 9.170503211744283]], "pbc": [true, true, true], "a": 5.58... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.6888780093227265,0.0,0.05832706195954115],[0.12028194989439993,5.395243895784393,-1.95909690102644],[0.0,0.0,9.14450042]],"pbc":[true,true,true],"a":5.68917701,"b":5.74118325,"c":9.14450042,"alpha":109.95217977,"beta":89.4125... | 0.03937 | 0.049498 | [
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cd-251023-71eb0be884dc46d0aca28a1ead078c3c | K3 Na3 F6 | K3 Na3 F6 | Pm | 6 | 0.007611 | 2026-02-23 02:41:41 | 1,064 | 1.408439 | 1.406769 | 1.408829 | 0.00167 | 0.00206 | 0.00039 | 0.00206 | -49.714398 | 0.000568 | 0.000569 | 0.000568 | -50.13839 | 0.010967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2118467094624927, 0.0008594936018085, -0.0013470005032784], [0.0049128235201141, 5.939440260959454, -0.1047380027431599], [-0.0037494717715679, -0.0345293932307304, 10.226530981335527]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2708414158755446,0.0,-0.0001642585706562544],[0.003349192636223995,6.067206856525371,-0.08561769700611468],[0.0,0.0,10.36249435]],"pbc":[true,true,true],"a":3.27084142,"b":6.06781185,"c":10.36249435,"alpha":90.80847851,"beta"... | 0.000568 | 0.000569 | [
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cd-251023-4479917edf0b4c4081db5371b3ce71fb | Cs3 Tl1 N2 O6 | Cs3 Tl1 N2 O6 | P1 | 1 | 0.005471 | 2026-02-23 00:54:53 | 1,064 | 0.935374 | 1.833267 | 1.651361 | 0.897893 | 0.181906 | 0.715987 | 0.897893 | -61.675233 | 1.129922 | 0.147196 | 0.131498 | -62.273273 | 0.060656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.835504746853253, 0.0131681917598983, -0.1330712169306248], [-0.0657251890459572, 5.983082134600604, -1.9170176321141081], [0.0344217377910811, -0.2062139059558236, 9.662600060044893]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.7237730680012415,0.0,-0.16394645759822096],[-0.06897856881265581,6.081532935513289,-1.9346085288530237],[0.0,0.0,10.41054917]],"pbc":[true,true,true],"a":4.72661723,"b":6.382202680000001,"c":10.41054917,"alpha":107.6454263999... | 0.469539 | 1.129922 | [
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cd-251116-f63aeb14143c422abec23e0628548366 | K5 I3 O10 | K5 I3 O10 | P1 | 1 | -0.00034 | 2026-02-23 03:02:45 | 1,064 | 2.01247 | 1.929307 | 1.96668 | 0.083163 | 0.037373 | 0.04579 | 0.083163 | -78.514298 | 0.005963 | 0.005105 | 0.005466 | -78.965843 | 0.038992 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.231208698646932, -0.0508158976304687, 0.1992255195249817], [0.062454354787423, 7.245507816746354, -1.785325280272153], [-0.07378295652639, -0.0539555740650178, 7.755013703844564]], "pbc": [true, true, true], "a": 6.23... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.275111657430689,0.0,0.26070400972555263],[0.10422027173621526,7.369755072289475,-1.7501324092571386],[0.0,0.0,7.82899659]],"pbc":[true,true,true],"a":6.28052489,"b":7.57542838,"c":7.82899659,"alpha":103.35757351,"beta":87.620... | 0.005511 | 0.005963 | [
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cd-251023-89648b7e094f4afd923533d97ac91f03 | Rb5 P1 O3 F3 | Rb5 P1 O3 F3 | P1 | 1 | 0.009112 | 2026-02-23 06:32:24 | 1,064 | 1.571783 | 1.569364 | 1.578259 | 0.002419 | 0.008896 | 0.006476 | 0.008896 | -57.598818 | 0.0014 | 0.001434 | 0.001489 | -58.076618 | 0.024794 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.601867958793274, 0.1371714959782422, -0.0738586737305631], [-0.0020992246583469, 5.324825827134787, -1.6826906440838247], [0.1104768035240996, -0.1767556419525443, 9.13718205909367]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.667372898130459,0.0,-0.14316721207044603],[-0.11230375672760545,5.399929074944467,-1.587967687154145],[0.0,0.0,9.19898078]],"pbc":[true,true,true],"a":5.6691809300000005,"b":5.62969693,"c":9.19898078,"alpha":106.38377788,"bet... | 0.001441 | 0.001489 | [
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cd-251023-fb60b261800e45289b50d9cddcdafea8 | K2 Rb1 C2 O4 F3 | K2 Rb1 C2 O4 F3 | P1 | 1 | 0.004616 | 2026-02-23 01:22:15 | 1,064 | 1.486506 | 1.522071 | 1.466322 | 0.035565 | 0.055749 | 0.020184 | 0.055749 | -70.221031 | 0.000774 | 0.000887 | 0.000716 | -70.488846 | 0.026236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.038657348363518, -0.01298555803553, -0.0885837831590413], [-0.1068893734794782, 5.424387278576068, -0.7340730223322888], [0.1338049502227348, 0.1111885393394057, 7.941451907441634]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.039495582094753,0.0,-0.17598971409878775],[-0.08177221407743251,5.486467832551448,-0.8322782434927972],[0.0,0.0,8.19098724]],"pbc":[true,true,true],"a":5.04256761,"b":5.54983811,"c":8.19098724,"alpha":98.62486454999998,"beta"... | 0.000792 | 0.000887 | [
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cd-251023-6a194042cb9b436a8330e587a0df05fc | P3 O4 F5 | P3 O4 F5 | P1 | 1 | 0.001804 | 2026-02-23 03:04:02 | 1,064 | 1.532025 | 1.518651 | 1.565727 | 0.013374 | 0.047076 | 0.033702 | 0.047076 | -71.463505 | 0.001044 | 0.000889 | 0.001182 | -71.924042 | 0.038867 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.180751396885787, 0.0189622111283156, -1.2250053185822203], [-0.4349758312723733, 4.612691094965247, 0.096848799284562], [-0.0251858978606362, 0.1795215750416136, 9.859331844911782]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.314490398005607,0.0,-1.2657911385456075],[-0.49798815999736196,4.869470926910653,0.011991350183712167],[0.0,0.0,10.27021757]],"pbc":[true,true,true],"a":4.49633791,"b":4.894883359999999,"c":10.27021757,"alpha":89.85963824,"be... | 0.001038 | 0.001182 | [
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cd-251023-dd7498d6edcc4854bf39e4387659b157 | Li4 B2 O4 F2 | Li4 B2 O4 F2 | P1 | 1 | 0.008684 | 2026-02-23 01:16:17 | 1,064 | 1.518618 | 1.61363 | 1.584992 | 0.095012 | 0.028637 | 0.066374 | 0.095012 | -74.23902 | 0.000724 | 0.000992 | 0.000915 | -74.325104 | 0.014786 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0994798369497625, 0.0209773918261919, 0.2521829204752606], [-1.010091035776547, 4.691889382632066, 0.087456903403234], [0.0582419482850772, -0.0093299883525331, 7.951955600680421]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.161440679060366,0.0,0.23427205861113815],[-1.0643250078356457,4.730643103375824,0.10262445414258377],[0.0,0.0,8.11099367]],"pbc":[true,true,true],"a":3.17010892,"b":4.84997976,"c":8.11099367,"alpha":88.78754401999998,"beta":8... | 0.000877 | 0.000992 | [
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cd-251023-b999c71492db43448f1caf4158fef0a6 | K2 B2 F8 | K2 B2 F8 | Pmn2_1 | 31 | 0.000869 | 2026-02-23 02:15:01 | 1,064 | 1.345065 | 1.344842 | 1.342274 | 0.000223 | 0.002568 | 0.002791 | 0.002791 | -65.999361 | 0.00026 | 0.00026 | 0.000261 | -66.660614 | 0.010393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0914125861408595, -0.0122822981166497, -0.0004907476457066], [0.0197019722592022, 5.060936292005933, 0.0180557794334418], [-0.0040000260664032, 0.0002799123043583, 7.518482259892099]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.157550685280275,0.0,0.0022360530704201263],[0.0323211558930796,5.1066407075578795,0.018083958499105542],[0.0,0.0,7.60435825]],"pbc":[true,true,true],"a":5.15755117,"b":5.106775010000001,"c":7.60435825,"alpha":89.79710548,"bet... | 0.00026 | 0.000261 | [
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cd-251023-cbfa57d04d274f3e824482901ae4b2a6 | Hf8 N11 | Hf8 N11 | Pm | 6 | 0.009167 | 2026-02-23 06:15:33 | 1,064 | 3.717455 | 3.613658 | 3.633719 | 0.103798 | 0.020061 | 0.083736 | 0.103798 | -199.215841 | 0.554775 | 0.323453 | 0.288644 | -199.108383 | 0.101808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.178976223499844, 0.0002014796465719, 0.0009290502123855], [0.0006634539107634, 5.534819183004086, -0.782442417132451], [0.001592077825542, 0.3452057353440223, 13.511334699041488]], "pbc": [true, true, true], "a": 3.17... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2011737953007033,0.0,0.0005917802916168544],[0.000552944511044926,5.540411237243258,-0.9363410928692351],[0.0,0.0,13.7430917]],"pbc":[true,true,true],"a":3.20117385,"b":5.61897603,"c":13.7430917,"alpha":99.59246621,"beta":89.... | 0.388957 | 0.554775 | [
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0.051806324... | 2 | 2 | 0.30825 | 0.176726 | 0.327298 | 0.31904 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-da23205d632c46a3b80743af3451c6f3 | K1 Rb5 F6 | K2 Rb10 F12 | C2/m | 12 | 0.00026 | 2026-02-23 06:18:33 | 1,064 | 1.478073 | 1.478006 | 1.478039 | 0.000068 | 0.000034 | 0.000034 | 0.000068 | -48.587415 | 0.000609 | 0.000609 | 0.000609 | -49.250286 | 0.005727 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.821451724180118, 0.0045153323517055, 1.1505235064386863], [-1.759444266610982, 5.728630232853045, -3.464906069162988], [0.0033274133143515, 0.0050277289913988, 6.921088014048925]], "pbc": [true, true, true], "a": 6.91... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.882003081844265,0.0,1.1559750732542284],[-1.7766448158970558,5.780968421398717,-3.4946342785095066],[0.0,0.0,6.97378352]],"pbc":[true,true,true],"a":6.97841277,"b":6.98487877,"c":6.97378352,"alpha":120.0207918,"beta":80.46499... | 0.000609 | 0.000609 | [
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cd-251023-efc78b67d84041e79dfb193c8046abd9 | P3 O6 F3 | P3 O6 F3 | P1 | 1 | 0.002002 | 2026-02-23 07:26:22 | 1,064 | 1.595431 | 1.517432 | 1.510927 | 0.077999 | 0.006505 | 0.084504 | 0.084504 | -76.857689 | 0.001003 | 0.000758 | 0.000695 | -77.172409 | 0.031707 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878093770416575, 0.0082312721570597, -1.9303127848772703], [-0.0418814882752337, 4.644225736030579, -0.1536053032183987], [-0.1137741443207654, 0.0197546286063383, 8.092298420883624]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.042264532806296,0.0,-1.9119665824895236],[-0.05837810812086796,4.701321917755738,-0.17002550767492103],[0.0,0.0,8.31095727]],"pbc":[true,true,true],"a":5.39259194,"b":4.704757640000001,"c":8.31095727,"alpha":92.07106646,"beta... | 0.000819 | 0.001003 | [
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-0.235... | 8 | 8 | 0.078454 | 0.005265 | 0.085378 | 0.010541 | crystal-diffusers | test_08-25_11-04/epoch=04-step=0080.ckpt |
cd-251027-9c285411d4e749c7a39f9f97e23d8d31 | Hf4 W1 N7 | Hf8 W2 N14 | Amm2 | 38 | 0.007709 | 2026-02-23 05:16:41 | 1,064 | 3.289735 | 3.478784 | 2.86005 | 0.189048 | 0.618734 | 0.429686 | 0.618734 | -126.444191 | 0.968482 | 0.470251 | 0.992413 | -126.483688 | 0.021244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.276703537166151, 2.66050283832e-05, 0.0001800311882574], [3.7962302204e-05, 4.160717999366697, 0.7477779158299082], [7.21755854928e-05, 0.0867338566989913, 11.560477054100028]], "pbc": [true, true, true], "a": 3.27670... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2738888060415166,0.0,0.00016099462739438294],[1.464454016127735e-6,4.145935987408387,0.7351731002259643],[0.0,0.0,11.84950317]],"pbc":[true,true,true],"a":3.27388881,"b":4.21061334,"c":11.84950317,"alpha":79.94461842,"beta":8... | 0.810382 | 0.992413 | [
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0.06070514278... | 2 | 2 | 0.292228 | 0.103053 | 0.313439 | 0.147988 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=209-step=3990.ckpt |
cd-251023-75f34b72333c4e3d84f2aed43785c339 | K1 Rb2 C2 O6 F1 | K1 Rb2 C2 O6 F1 | P1 | 1 | 0.006574 | 2026-02-23 08:20:41 | 1,064 | 1.574011 | 2.027076 | 1.835231 | 0.453065 | 0.191846 | 0.261219 | 0.453065 | -71.998364 | 0.031798 | 0.094545 | 0.081679 | -72.192894 | 0.049282 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.057941622448112, -0.0821010255947503, 0.9322107725600199], [-0.5414029038032209, 5.122217253709254, -0.3914242275731492], [0.0250798742067381, 0.0495453870759636, 11.126156354223438]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2663102447682135,0.0,0.9080449399388721],[-0.45713803195365055,5.1977406417491725,-0.4076431352067541],[0.0,0.0,10.95516637]],"pbc":[true,true,true],"a":4.36187445,"b":5.23370384,"c":10.95516637,"alpha":94.46718269000002,"bet... | 0.069341 | 0.094545 | [
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-0.0... | 8 | 8 | 0.377214 | 0.145855 | 0.380771 | 0.160613 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-c4296ab9fbed4519a202252a6986273a | K5 B1 O3 F3 | K5 B1 O3 F3 | P1 | 1 | 0.005339 | 2026-02-23 05:54:58 | 1,064 | 1.816965 | 1.956178 | 2.065642 | 0.139213 | 0.109465 | 0.248677 | 0.248677 | -59.525517 | 0.316957 | 0.418009 | 0.339822 | -59.721725 | 0.009631 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.089267646702156, 0.0267478766195299, -1.451666741109923], [-0.1376931636228985, 5.30658451058582, -0.1892639196052557], [-0.0222397615924127, -0.0235125404619165, 8.47752095878133]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.122545957026254,0.0,-1.4581897521799894],[-0.163093811697935,5.347614345748884,-0.17745916500716388],[0.0,0.0,8.59415698]],"pbc":[true,true,true],"a":5.32604867,"b":5.353043109999999,"c":8.59415698,"alpha":91.8997651,"beta":1... | 0.358263 | 0.418009 | [
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cd-251023-2edbf8e9384c40e08053c0d81e97b65f | Na1 Te2 I3 O12 | Na1 Te2 I3 O12 | P1 | 1 | 0.003296 | 2026-02-23 01:47:04 | 1,064 | 2.28226 | 2.46539 | 2.622531 | 0.18313 | 0.157141 | 0.340271 | 0.340271 | -83.126244 | 0.01056 | 0.012209 | 0.016435 | -83.309593 | 0.066239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.984505015433036, -0.010633106805005, 0.0480493777434284], [-0.0196576196169389, 6.708679259395604, -0.2626285089932017], [-0.0884115750525075, 0.1141577555261021, 8.552296673468375]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.348532932801505,0.0,0.10458599535633145],[-0.007916038002895451,6.622661820301033,-0.3544213476178507],[0.0,0.0,8.68186408]],"pbc":[true,true,true],"a":5.34955538,"b":6.632143450000001,"c":8.68186408,"alpha":93.06334226,"beta... | 0.013068 | 0.016435 | [
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-0.09... | 7 | 7 | 0.240219 | -0.031245 | 0.248815 | -0.039686 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251027-de2bc5d9d9c54793ada51e1ec6b7eb0d | Rb4 S3 O4 F7 | Rb4 S3 O4 F7 | P1 | 1 | 0.007404 | 2026-02-23 03:46:37 | 1,064 | 1.507214 | 1.535353 | 1.479024 | 0.028139 | 0.056329 | 0.02819 | 0.056329 | -81.452446 | 0.00972 | 0.010454 | 0.010649 | -82.399498 | 0.057619 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5070333940174825, 0.0117664298575593, -0.8174418738898951], [-0.0892948390434385, 6.19633974779087, -0.4754079960184808], [-0.4434288873589122, 0.0232142414005844, 15.361549459005174]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.512200036144295,0.0,-0.7290769352658989],[-0.12201249813868459,6.4623255438194365,-0.511660125710958],[0.0,0.0,16.13113383]],"pbc":[true,true,true],"a":4.5707223,"b":6.483697600000001,"c":16.13113383,"alpha":94.52619492,"beta... | 0.010274 | 0.010649 | [
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-0.15... | 8 | 8 | 0.076254 | 0.002294 | 0.068379 | -0.001323 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=619-step=11780.ckpt |
cd-251023-f6f76fee5c6a4a398ee9bf3c8b2ca94d | Al2 As2 O8 | Al4 As4 O16 | Cc | 9 | 0.000779 | 2026-02-23 05:13:34 | 1,064 | 1.644172 | 1.650728 | 1.644142 | 0.006556 | 0.006586 | 0.00003 | 0.006586 | -80.029295 | 0.00146 | 0.001484 | 0.00146 | -80.090286 | 0.012128 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.145659007683167, 0.0069233446700231, -0.0840135488108341], [2.540498646224943, 4.457183858502266, 0.0834044214393357], [0.0042668594303156, -0.0181064043147455, 8.54315093297184]], "pbc": [true, true, true], "a": 5.14... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.181197145801088,0.0,-0.08745186030488063],[2.5520847855772257,4.499588021850093,0.09251479305291879],[0.0,0.0,8.62911891]],"pbc":[true,true,true],"a":5.18193513,"b":5.1737789,"c":8.62911891,"alpha":88.9754124,"beta":90.966986... | 0.001468 | 0.001484 | [
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cd-251023-cf80950aeeb04e2c879a49d0f2765e6f | K2 Rb3 C1 O3 F3 | K2 Rb3 C1 O3 F3 | P1 | 1 | 0.003593 | 2026-02-23 06:34:31 | 1,064 | 1.51149 | 1.502232 | 1.525189 | 0.009258 | 0.022957 | 0.013699 | 0.022957 | -60.540802 | 0.00086 | 0.000799 | 0.000951 | -60.97187 | 0.011975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.473376654026207, 0.0530146134301897, -0.135193055022293], [-0.1589557319533181, 5.230684887797395, -1.5547926967070738], [0.0373996135339989, -0.0566773792814207, 8.737295209856706]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.532512871110878,0.0,-0.15980534553949685],[-0.20431894369027379,5.290666864155245,-1.5299983994536874],[0.0,0.0,8.79594358]],"pbc":[true,true,true],"a":5.53482036,"b":5.511242800000001,"c":8.79594358,"alpha":106.11785486,"bet... | 0.00087 | 0.000951 | [
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cd-251023-ab9336494eab4a40bf345723bf4adc3c | P6 O12 | P6 O12 | P1 | 1 | 0.009614 | 2026-02-23 01:08:31 | 1,064 | 1.51149 | 1.494959 | 1.512647 | 0.016531 | 0.017689 | 0.001157 | 0.017689 | -121.422784 | 0.00129 | 0.001304 | 0.001421 | -121.520454 | 0.044503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.705510168630719, 0.0134485164226709, -0.0289901460921502], [-1.2664140214190356, 6.609576087184981, -2.582224971547811], [-0.0420546180446862, 0.3643128343643596, 13.362918919866155]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.778746602143199,0.0,-0.01565357145976004],[-1.3163031053459289,7.035603831759314,-2.887718597258694],[0.0,0.0,13.93318935]],"pbc":[true,true,true],"a":4.77877224,"b":7.718244219999999,"c":13.93318935,"alpha":111.97128727,"bet... | 0.001339 | 0.001421 | [
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cd-251112-28340134993d4012a98a037c73be9f9c | K4 S2 O6 | K4 S2 O6 | P-3m1 | 164 | 0.004185 | 2026-02-23 05:21:47 | 1,064 | 1.691539 | 1.691657 | 1.612297 | 0.000118 | 0.07936 | 0.079242 | 0.07936 | -62.945683 | 0.001626 | 0.001626 | 0.001302 | -63.147091 | 0.00651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.019807412922987, -0.0042632531785631, -0.0715626679223865], [-3.0132355867839067, 5.220157581401215, 0.0244627510275306], [0.0393766952026579, 0.0100942648392667, 6.991247605642216]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.0448253805629895,0.0,-0.10561378942050076],[-3.022051078085021,5.25737213459726,0.03391446129854449],[0.0,0.0,6.99919818]],"pbc":[true,true,true],"a":6.045747940000001,"b":6.0641491300000006,"c":6.99919818,"alpha":89.67956500... | 0.001518 | 0.001626 | [
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cd-251124-a26483dc6e3a453c9c22d12c1e9ce570 | Na3 Li1 C2 O6 | Na3 Li1 C2 O6 | P-1 | 2 | 0.002083 | 2026-02-23 08:09:29 | 1,064 | 1.686358 | 1.663311 | 1.545542 | 0.023047 | 0.117768 | 0.140815 | 0.140815 | -75.247939 | 0.001482 | 0.001413 | 0.000873 | -75.069946 | 0.048383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.119709903497685, -0.0795612474536542, -0.3689162410411955], [-2.673279449404627, 4.314017473783782, -0.6121088276051451], [-0.1578743796195358, -0.1304605527585132, 5.7505283227175275]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.159328336589294,0.0,-0.24120166915851],[-2.644599198215754,4.346368687277447,-0.6234019378452325],[0.0,0.0,6.07231828]],"pbc":[true,true,true],"a":5.16496342,"b":5.125763909999999,"c":6.07231828,"alpha":96.98568016000002,"bet... | 0.001256 | 0.001482 | [
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cd-251023-e0913fd2dc054f029f4a3d7c1dd27250 | Hf8 N10 O1 | Hf8 N10 O1 | P1 | 1 | 0.008899 | 2026-02-23 08:05:25 | 1,064 | 3.177035 | 3.242712 | 3.164348 | 0.065677 | 0.078364 | 0.012687 | 0.078364 | -199.398698 | 0.032436 | 0.031332 | 0.047972 | -199.301682 | 0.017929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.235136814747968, 0.0009644063892663, -0.0171158218937153], [0.0160520076868748, 5.517199942143602, 0.1618975860880157], [-0.0083419818964614, -0.0086302457959938, 13.217362279334862]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2629664701360883,0.0,-0.015259281511845203],[0.014649748838407025,5.520231112478962,0.16735986333971012],[0.0,0.0,13.37642834]],"pbc":[true,true,true],"a":3.26300215,"b":5.522786930000001,"c":13.37642834,"alpha":88.26347057,"... | 0.037247 | 0.047972 | [
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0... | 2 | 2 | 0.30474 | 0.675411 | 0.309517 | 0.843312 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-c31d809dc1884cf194561af578f3b7a3 | Rb4 As1 F7 | Rb8 As2 F14 | Cmm2 | 35 | 0.00458 | 2026-02-23 04:24:50 | 1,064 | 1.533069 | 1.560289 | 1.562018 | 0.02722 | 0.00173 | 0.028949 | 0.028949 | -51.213654 | 0.001272 | 0.001282 | 0.001312 | -51.882053 | 0.009135 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.382651159926399, 0.0005704750616833, -0.0208301780311702], [-0.0063995588162276, 6.098156346874551, -2.1323647439090614], [-0.0034374084603131, -0.0075248360983365, 9.655034675513235]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.427410224942401,0.0,-0.019448290159393037],[-0.008012760683079953,6.151208210790046,-2.146969384011524],[0.0,0.0,9.74284054]],"pbc":[true,true,true],"a":4.427452939999999,"b":6.51512887,"c":9.74284054,"alpha":109.24061386,"be... | 0.001289 | 0.001312 | [
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cd-251023-8df7c6c4d81f4de488cea661e1bcba11 | Li8 O4 | Li8 O4 | Fm-3m | 225 | 0.000002 | 2026-02-23 01:24:03 | 1,064 | 1.719855 | 1.719768 | 1.719681 | 0.000087 | 0.000087 | 0.000174 | 0.000174 | -57.177689 | 0.001541 | 0.001541 | 0.001541 | -57.469841 | 0.000089 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.219904564998681, 0.0003478867101293, 0.0007855184659755], [-0.0006413768101211, 5.25890615336035, -1.8587482146941925], [-0.0007367735607889, -0.0006704956240407, 5.578040171144471]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.276529888285917,0.0,0.0012322484691921034],[-0.001480746203204732,5.351155381572344,-1.8910276438227578],[0.0,0.0,5.67683954]],"pbc":[true,true,true],"a":3.27653012,"b":5.67546048,"c":5.67683954,"alpha":109.4627348,"beta":89.... | 0.001541 | 0.001541 | [
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cd-251023-12c6ef1015c4462c8592af6c6d463f01 | K3 B2 O2 F5 | K3 B2 O2 F5 | P1 | 1 | 0.003337 | 2026-02-23 05:16:36 | 1,064 | 1.451585 | 1.447481 | 1.451103 | 0.004105 | 0.003622 | 0.000482 | 0.004105 | -68.223203 | 0.000482 | 0.000484 | 0.000482 | -68.788574 | 0.008881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4485175239868155, 0.014791593509147, -0.0477528848366455], [-0.1296938130884184, 5.530768649502647, -0.0780850723563589], [0.01946727925138, 0.0129880880656179, 7.480458573852061]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.451218047891028,0.0,-0.05976037906036468],[-0.14817091988313336,5.591511678248007,-0.08799326521221953],[0.0,0.0,7.53626491]],"pbc":[true,true,true],"a":4.45161919,"b":5.59416663,"c":7.53626491,"alpha":90.9012693,"beta":90.76... | 0.000483 | 0.000484 | [
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-0.12687... | 4 | 4 | 0.001482 | 0.001735 | -0.000028 | 0.002163 | crystal-diffusers | test_08-25_11-04/epoch=159-step=2560.ckpt |
cd-251023-c3aaee8e9efd4d3c8882d055a0d8ea4e | Tl2 S2 O8 | Tl4 S4 O16 | Cmcm | 63 | 0.004792 | 2026-02-23 01:49:30 | 1,064 | 2.219023 | 2.192426 | 2.568057 | 0.026597 | 0.375631 | 0.349034 | 0.375631 | -66.075666 | 0.10277 | 0.09916 | 0.300694 | -66.200256 | 0.019197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.894334388446591, 0.0024610310138088, -0.0140480559290596], [0.1986104896899549, 4.890692127424272, -0.013298295129935], [0.0105667442434177, 0.0088480639496065, 7.400145953428489]], "pbc": [true, true, true], "a": 4.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.959461054303329,0.0,-0.021576693962410656],[0.19876027228294138,4.955671763672967,-0.019940542151583814],[0.0,0.0,7.59696419]],"pbc":[true,true,true],"a":4.95950799,"b":4.95969615,"c":7.59696419,"alpha":90.23035927,"beta":90.... | 0.167541 | 0.300694 | [
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cd-251023-2f75112cca9d4492b6edc83dbb6ee088 | K3 C2 O4 F3 | K3 C2 O4 F3 | P-1 | 2 | 0.005378 | 2026-02-23 04:08:23 | 1,064 | 1.47611 | 1.506851 | 1.431258 | 0.030741 | 0.075593 | 0.044852 | 0.075593 | -70.355558 | 0.000779 | 0.000929 | 0.000629 | -70.640739 | 0.015503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802934268358796, -0.0014830238696606, -1.064540168403075], [0.4233809878614109, 5.214327507752117, 0.2056430554548544], [0.089862613856981, -0.0872731952275447, 8.698278458948744]], "pbc": [true, true, true], "a": 4.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.888653763965006,0.0,-1.1388621135141428],[0.44091922170557385,5.21041373941246,0.2578207619585687],[0.0,0.0,8.89047621]],"pbc":[true,true,true],"a":5.01955601,"b":5.23538849,"c":8.89047621,"alpha":87.17728325,"beta":103.11374... | 0.000779 | 0.000929 | [
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cd-251023-9190101f869943d6bc605352db18c694 | Cs1 K3 C2 O6 | Cs1 K3 C2 O6 | Pmm2 | 25 | 0.000874 | 2026-02-23 01:55:54 | 1,064 | 1.518355 | 1.620309 | 1.601094 | 0.101955 | 0.019215 | 0.082739 | 0.101955 | -73.13224 | 0.000856 | 0.001389 | 0.001312 | -73.386642 | 0.005715 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.089408336631693, -3.74055317701e-05, -2.081023992207945], [0.005744097141142, 5.706858864868043, -0.0027118578939337], [0.0394245059275231, -0.0083270069175817, 10.109078188992466]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1452288930345,0.0,-2.1111871538221987],[0.008261157594775933,5.71420460875941,0.0019407397942622939],[0.0,0.0,10.17707975]],"pbc":[true,true,true],"a":4.651884969999999,"b":5.71421091,"c":10.17707975,"alpha":89.98054041,"beta... | 0.001185 | 0.001389 | [
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cd-251023-a84e3f4e4bf54feb96279ecc483e8147 | K3 Tl1 C2 O6 | K3 Tl1 C2 O6 | P3m1 | 156 | 0.000387 | 2026-02-23 04:13:42 | 1,064 | 1.817336 | 1.817308 | 1.607203 | 0.000028 | 0.210105 | 0.210132 | 0.210132 | -72.861294 | 0.002999 | 0.002999 | 0.001742 | -73.178345 | 0.007123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.840912836642401, -0.0034670681745534, -0.0466422776415517], [-2.9188730653428943, 5.06120592162872, 0.0170557444563972], [-0.0276405458611532, -0.0034667575822528, 6.788367819781626]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.784391646012024,0.0,-0.02572965585853632],[-2.887656889021665,5.009267657165247,0.008801213257289288],[0.0,0.0,7.33039976]],"pbc":[true,true,true],"a":5.78444887,"b":5.78198947,"c":7.33039976,"alpha":89.91278563,"beta":90.254... | 0.00258 | 0.002999 | [
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cd-251027-689dfae7a9a343a39e57b64514f8e1f7 | Rb5 F7 | Rb10 F14 | C2 | 5 | 0.002109 | 2026-02-23 02:19:43 | 1,064 | 1.458324 | 1.527317 | 1.340548 | 0.068993 | 0.186769 | 0.117776 | 0.186769 | -44.272845 | 0.273876 | 0.029954 | 0.162695 | -44.97245 | 0.017994 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.197464139256774, -0.0012237736726266, 0.2685903299575135], [0.1033508909083854, 5.585829057551017, -1.5089927304366961], [-0.0079213942919935, 0.0055911394577711, 11.12147095854691]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.274331847754452,0.0,0.2732226993113195],[0.10602882431966901,5.64806872730178,-1.5215628685822522],[0.0,0.0,11.19372773]],"pbc":[true,true,true],"a":4.28305538,"b":5.8503911,"c":11.19372773,"alpha":105.07473965,"beta":86.3425... | 0.155508 | 0.273876 | [
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cd-251023-43c03de24a614346a52617ffefdf2ad0 | K4 Rb2 O6 | K8 Rb4 O12 | Immm | 71 | 0.000478 | 2026-02-23 06:24:52 | 1,064 | 1.659884 | 1.637469 | 1.751431 | 0.022415 | 0.113961 | 0.091547 | 0.113961 | -48.157399 | 0.003856 | 0.002382 | 0.003055 | -48.532642 | 0.007822 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.025687551711413, -0.0002769351234386, -0.8761727186114121], [-0.5355394097133769, 6.463255722950396, -2.437586604663504], [-0.0282687643054803, -0.1151832061349896, 9.524629222347938]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.056664180037267,0.0,-0.8831722920825577],[-0.529966141584307,6.418671203233828,-2.414425075792711],[0.0,0.0,9.73168343]],"pbc":[true,true,true],"a":4.15168852,"b":6.87820126,"c":9.73168343,"alpha":110.55006135,"beta":102.2821... | 0.003097 | 0.003856 | [
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cd-251023-71232575664e40c8a1e5f61f85e3f53c | Ca2 P2 O7 F1 | Ca2 P2 O7 F1 | Pm | 6 | 0.008854 | 2026-02-23 01:04:56 | 1,064 | 1.575852 | 1.623066 | 1.698245 | 0.047215 | 0.075179 | 0.122393 | 0.122393 | -82.352692 | 0.232826 | 0.154738 | 0.173885 | -82.590599 | 0.01392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.650885902751637, 0.0097696057943617, 0.0038689202544609], [-0.5866204574318221, 4.859912601455262, -0.0074057771633385], [-0.0016608254823871, 0.0065603898102841, 7.05155540331244]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.710641126827591,0.0,0.004952295305639432],[-0.604615296410814,4.939055463073024,-0.012127469409977042],[0.0,0.0,7.05993561]],"pbc":[true,true,true],"a":4.71064373,"b":4.97593967,"c":7.05993561,"alpha":90.13964267000001,"beta"... | 0.18715 | 0.232826 | [
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cd-251023-e92fd83c64f94f5b8bec0b530d6bc343 | Na4 I4 O11 | Na4 I4 O11 | P1 | 1 | 0.00434 | 2026-02-23 05:22:54 | 1,064 | 2.086971 | 1.935364 | 2.036113 | 0.151607 | 0.10075 | 0.050857 | 0.151607 | -81.906554 | 0.006804 | 0.005761 | 0.007588 | -81.773026 | 0.05209 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.280292370303489, -0.0112533287721605, 0.6070604850285687], [0.3063157458683077, 7.933817573033397, -0.2603624186149249], [0.1004121127975519, 0.0843323768522217, 6.6622075129434]], "pbc": [true, true, true], "a": 6.30... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.490955624962142,0.0,0.5278169035083641],[0.34492371465683963,7.999186423480143,-0.3752165740184128],[0.0,0.0,6.877665]],"pbc":[true,true,true],"a":6.512380179999999,"b":8.01540662,"c":6.877665,"alpha":92.683106,"beta":85.3511... | 0.006718 | 0.007588 | [
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cd-251023-795c0d4cc24641669a0ddfd9979cc1da | Hf8 N10 | Hf8 N10 | C2/m | 12 | -0.000937 | 2026-02-23 01:31:30 | 1,064 | 3.095864 | 3.780184 | 3.226538 | 0.68432 | 0.553646 | 0.130674 | 0.68432 | -194.151142 | 0.179368 | 0.722835 | 1.294003 | -193.768814 | 0.008809 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1729357876755544, 0.0005040314929099, 0.0002343386561019], [1.5873927233839786, 6.758279696045632, 1.0694018838194765], [0.0002069845937226, -0.0160318864326419, 10.573307564522885]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.201044065372262,0.0,0.0001721254993630925],[1.6003574190593322,6.788054483856127,1.0886054174501694],[0.0,0.0,10.66245959]],"pbc":[true,true,true],"a":3.20104407,"b":7.058603920000001,"c":10.66245959,"alpha":81.12821228,"beta... | 0.732069 | 1.294003 | [
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0.07395560... | 2 | 2 | 0.34719 | 1.878912 | 0.355322 | 2.114089 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251201-264a44ab0f83492e92cce4240a062ff4 | Na4 C4 O11 | Na4 C4 O11 | P1 | 1 | 0.002276 | 2026-02-23 07:20:21 | 1,064 | 1.930294 | 1.630601 | 1.617651 | 0.299693 | 0.01295 | 0.312644 | 0.312644 | -124.54337 | 0.105528 | 0.075892 | 0.065527 | -124.551849 | 0.032349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.199930950000486, -0.0365966476185929, 0.1653045447660775], [-0.5171411116370777, 6.180347667984921, -1.7706523513941304], [-0.0651826026048754, -0.041642484120966, 7.784841102596838]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.328332124355387,0.0,0.21541278715319198],[-0.5017217211740087,6.3034481868198196,-1.797727071970613],[0.0,0.0,8.03438551]],"pbc":[true,true,true],"a":5.332684679999999,"b":6.573964279999999,"c":8.03438551,"alpha":105.87035908... | 0.082316 | 0.105528 | [
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cd-251023-429b62d0ad19494bbf017a6eaedd67cb | Ca1 Hf1 P2 O8 | Ca1 Hf1 P2 O8 | Pm | 6 | 0.006875 | 2026-02-23 01:33:02 | 1,064 | 1.835103 | 1.831148 | 1.858065 | 0.003955 | 0.026917 | 0.022962 | 0.026917 | -95.70846 | 0.001608 | 0.00172 | 0.002072 | -95.84156 | 0.027394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.916383797667219, 0.047801159169686, 0.0012010330610224], [-0.369527771235847, 4.851342898604853, 7.97724392069e-05], [-0.0010030051965658, -0.0001190371059154, 6.2483085114336765]], "pbc": [true, true, true], "a": 4.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.949971610958013,0.0,0.0020123351156691575],[-0.4198371552722938,4.904645626678237,0.0001060976147146573],[0.0,0.0,6.31714499]],"pbc":[true,true,true],"a":4.94997202,"b":4.92258184,"c":6.31714499,"alpha":89.99876509,"beta":89.... | 0.0018 | 0.002072 | [
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cd-251027-4b7e38172f51474995436599b7eddd71 | Na4 N6 F2 | Na4 N6 F2 | P1 | 1 | 0.006008 | 2026-02-23 01:41:23 | 1,064 | 2.145657 | 1.598648 | 1.984575 | 0.547009 | 0.385927 | 0.161082 | 0.547009 | -55.340392 | 0.491877 | 0.40209 | 0.339468 | -69.871109 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.158304626179917, 0.2741482709491301, -0.7834722013095368], [2.8433046981495633, 5.433219700675379, 1.3463033518135297], [0.667437696802077, -0.2305975005337002, 5.121967210333082]], "pbc": [true, true, true], "a": 6.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.337334625590903,0.0,-1.5832074990459022],[2.1480364991908467,4.881052744983097,1.5949739218944596],[0.0,0.0,6.63872521]],"pbc":[true,true,true],"a":5.5671974,"b":5.566208630000001,"c":6.63872521,"alpha":73.34872701,"beta":106... | 0.411145 | 0.491877 | [
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cd-251023-b16c3ffb0a8e4604a152a3a1a09ba836 | P4 O8 | P4 O8 | P1 | 1 | 0.002216 | 2026-02-23 04:52:09 | 1,064 | 1.689705 | 1.659067 | 1.639391 | 0.030638 | 0.019676 | 0.050314 | 0.050314 | -82.626984 | 0.001805 | 0.001507 | 0.001342 | -82.771172 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.902922336316489, 0.0038980588914825, 0.301023174461438], [-0.3578046795336111, 6.147746233143768, -1.1567131303660478], [0.0131092062410182, 0.4185885390425024, 6.592652845801401]], "pbc": [true, true, true], "a": 4.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9252211758474,0.0,0.31016758916700854],[-0.3341089128657077,6.704940896166113,-1.6602260597760754],[0.0,0.0,6.98093949]],"pbc":[true,true,true],"a":4.93497797,"b":6.915505170000001,"c":6.98093949,"alpha":103.89084881,"beta":8... | 0.001551 | 0.001805 | [
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cd-251023-92964ad786ce42f685702ff9d7cf3326 | Ba2 I4 O11 F2 | Ba2 I4 O11 F2 | P1 | 1 | 0.002995 | 2026-02-23 05:10:51 | 1,064 | 2.03171 | 2.039693 | 2.08556 | 0.007983 | 0.045866 | 0.053849 | 0.053849 | -89.769791 | 0.006866 | 0.007035 | 0.007672 | -90.172821 | 0.042131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.673159091634726, -0.017594817606509, 0.4558928695595794], [0.3832403394002308, 7.984262498252283, -0.074860526266048], [0.0578326851895454, -0.0831480689693584, 9.815501111349507]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.661502043658996,0.0,0.43976908483774063],[0.40637149686743534,8.003641253439307,-0.011274100517411637],[0.0,0.0,10.04611411]],"pbc":[true,true,true],"a":4.68220014,"b":8.01395896,"c":10.04611411,"alpha":90.08060418000001,"bet... | 0.007191 | 0.007672 | [
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-0.10185... | 7 | 7 | 0.161346 | -0.013835 | 0.167776 | -0.015138 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251027-8fddb0eee43b4edd929306f5871d32c4 | Rb4 Na2 F6 | Rb4 Na2 F6 | P2_1/m | 11 | 0.00315 | 2026-02-23 05:49:07 | 1,064 | 1.472685 | 1.464036 | 1.465947 | 0.008649 | 0.001911 | 0.006738 | 0.008649 | -49.122637 | 0.000645 | 0.000615 | 0.000614 | -49.521576 | 0.015293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8193439973642724, -0.000456547431604, 0.0051199646588663], [0.0044118772527373, 6.373651185937887, -1.3152493138387615], [0.0032017018699916, -0.0223051492228275, 9.507073034101108]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.859268625318985,0.0,0.003943398853860837],[0.0056567106820512615,6.45391699914428,-1.3297472061467357],[0.0,0.0,9.72104362]],"pbc":[true,true,true],"a":3.85927064,"b":6.58948437,"c":9.72104362,"alpha":101.64214256,"beta":89.9... | 0.000625 | 0.000645 | [
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cd-251023-9504a12dd4684eb0a744747e128fed39 | Li1 N3 O8 | Li1 N3 O8 | P1 | 1 | 0.002505 | 2026-02-23 02:11:04 | 1,064 | 1.778143 | 1.893615 | 1.912047 | 0.115472 | 0.018432 | 0.133903 | 0.133903 | -72.173232 | 0.017125 | 0.088191 | 0.039016 | -72.352325 | 0.040002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8482940754474715, -0.0519259321440273, -0.8073579060719291], [2.970635855958239, 6.666926468875083, -1.6156974255879328], [-0.0710886216095162, -0.0100140388290659, 5.049324864841088]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.907738828609589,0.0,-0.7660057074009151],[3.0680041239426057,6.998588299843282,-1.614802018312307],[0.0,0.0,5.22578459]],"pbc":[true,true,true],"a":4.96715866,"b":7.810279960000001,"c":5.22578459,"alpha":101.93216132000002,"b... | 0.04811 | 0.088191 | [
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cd-251023-72ffb606444746489f9410fdc394bec6 | Na3 B1 P1 O4 F3 | Na3 B1 P1 O4 F3 | P1 | 1 | 0.009026 | 2026-02-23 00:31:12 | 1,064 | 1.485126 | 1.508178 | 1.513209 | 0.023051 | 0.005031 | 0.028082 | 0.028082 | -70.520594 | 0.000673 | 0.000729 | 0.000793 | -70.528038 | 0.044943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.306129753190222, 0.0273372497140629, -1.7642074834355497], [-0.4625707985950752, 4.92862196473996, -2.339035695170933], [-0.0868657692109791, -0.0715268489390602, 5.770553279340739]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.3722350247019826,0.0,-1.7623346419363923],[-0.5118098869321522,4.974251888287091,-2.3904413501319524],[0.0,0.0,6.03026793]],"pbc":[true,true,true],"a":5.65391303,"b":5.54250314,"c":6.03026793,"alpha":115.54962850000001,"beta"... | 0.000732 | 0.000793 | [
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cd-251023-f383358f38da45818765ebe597ac65fb | K2 B1 C2 O7 | K2 B1 C2 O7 | P1 | 1 | 0.007533 | 2026-02-23 07:25:33 | 1,064 | 1.641606 | 1.755916 | 1.94878 | 0.11431 | 0.192864 | 0.307174 | 0.307174 | -81.66756 | 0.023879 | 0.052366 | 0.258931 | -81.736214 | 0.020513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255272811678327, 0.0942916080453865, 0.1225558284959765], [-1.6154070336023867, 3.7641670263697913, -0.4622475213416206], [0.0492091850775026, 0.0762545829963381, 11.60218103785553]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.252287507739074,0.0,0.104582266999888],[-1.698901925216647,3.944689850637514,-0.48189023833000016],[0.0,0.0,11.61432618]],"pbc":[true,true,true],"a":4.25357338,"b":4.32192827,"c":11.61432618,"alpha":96.40172767,"beta":88.5911... | 0.111725 | 0.258931 | [
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cd-251023-813f2ccc71f4412eb20996de815c5328 | Au1 I3 O8 | Au1 I3 O8 | P1 | 1 | 0.005322 | 2026-02-23 07:13:35 | 1,064 | 2.80468 | 2.777021 | 2.817526 | 0.027659 | 0.040505 | 0.012846 | 0.040505 | -49.17844 | 0.147076 | 0.10929 | 0.0485 | -49.389362 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.223227761222706, -0.0849041971304602, -0.8026197639086129], [0.1363355071691714, 5.421470150529043, -0.1173766978654981], [-0.40138599372518, 0.2620679559456825, 7.231519947156268]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.264778663819758,0.0,-0.5320796655642336],[0.1949567960231817,5.441160541737766,-0.31088790053131893],[0.0,0.0,7.41143828]],"pbc":[true,true,true],"a":5.29159741,"b":5.453520649999999,"c":7.41143828,"alpha":93.26802220000002,"... | 0.101622 | 0.147076 | [
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cd-251023-ba30bd0daf624ba6ae434bba3a71156d | K6 O6 | K6 O6 | P-1 | 2 | 0.000269 | 2026-02-23 00:23:27 | 1,064 | 1.659068 | 1.665265 | 1.668955 | 0.006197 | 0.00369 | 0.009887 | 0.009887 | -48.686641 | 0.002532 | 0.002732 | 0.003206 | -49.104607 | 0.010014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.860624451903456, 0.023855387129997, 0.0384372597252741], [-0.0492465713320817, 4.768845150481145, -0.7686359323805224], [0.1084479554702133, -0.0471444187887615, 10.002138543036654]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.889791642547382,0.0,-0.013854554947071693],[-0.064975500050202,4.8020886146171575,-0.7543514173304885],[0.0,0.0,10.11890687]],"pbc":[true,true,true],"a":4.889811269999999,"b":4.861411619999999,"c":10.11890687,"alpha":98.92672... | 0.002823 | 0.003206 | [
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cd-251023-d64842fd4f334514878c1c13258c2143 | K3 S2 O7 | K6 S4 O14 | Cm | 8 | 0.009456 | 2026-02-23 04:23:03 | 1,064 | 1.614774 | 1.615525 | 1.546463 | 0.000751 | 0.069062 | 0.068311 | 0.069062 | -66.219689 | 0.017185 | 0.014825 | 0.025445 | -66.408539 | 0.012735 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.862290047255805, -0.0003661908986142, -0.0393402032337285], [-2.966583314993471, 5.068914261415091, 0.0049405741447054], [0.0134832317893873, 0.0011344210884239, 7.362473716345928]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.882621884549909,0.0,-0.05087928327832207],[-2.9765321006275616,5.090464778791074,0.009678223392990248],[0.0,0.0,7.50577089]],"pbc":[true,true,true],"a":5.882841909999999,"b":5.896835479999999,"c":7.50577089,"alpha":89.9059628... | 0.019152 | 0.025445 | [
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cd-251023-52ca201e98414b87b6dc9c77ee3b264b | Na2 As3 O4 F3 | Na2 As3 O4 F3 | P1 | 1 | 0.009214 | 2026-02-23 00:26:15 | 1,064 | 1.882688 | 1.804969 | 1.794745 | 0.077719 | 0.010224 | 0.087943 | 0.087943 | -62.623981 | 0.003931 | 0.003629 | 0.003371 | -62.604576 | 0.024577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.414964890795924, -0.0060313043931014, -0.8718750739531148], [-2.6729943447172144, 5.000813951701721, -2.8036566461523194], [0.0405697724661022, 0.0747239969808261, 7.453487011772467]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.571292436774493,0.0,-0.916280117019672],[-2.7348611274030867,5.151069016413433,-2.886348761496881],[0.0,0.0,7.57460256]],"pbc":[true,true,true],"a":5.6461375,"b":6.507225719999999,"c":7.57460256,"alpha":116.33128129000002,"be... | 0.003643 | 0.003931 | [
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cd-251023-2be496073dcd4eb1b29cc3d54f4a142c | K1 Rb3 S2 O6 | K1 Rb3 S2 O6 | Pm | 6 | 0.007803 | 2026-02-23 05:00:56 | 1,064 | 1.582119 | 1.673321 | 1.678035 | 0.091202 | 0.004714 | 0.095916 | 0.095916 | -61.805824 | 0.001391 | 0.001793 | 0.001758 | -62.142872 | 0.019119 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647299383662481, 0.0069264646796643, 0.0018066654049951], [-0.0059772185549806, 5.877383101129908, 0.0095751465316199], [0.0020594065226643, -0.0065896578814538, 9.549487066322206]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.555756672973805,0.0,0.0008377500816034376],[-0.014791162358775044,5.917724567682033,0.013854249871784916],[0.0,0.0,9.7584144]],"pbc":[true,true,true],"a":4.55575675,"b":5.91775927,"c":9.7584144,"alpha":89.86586295,"beta":89.9... | 0.001647 | 0.001793 | [
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cd-251023-83b53d2154694b8b9ab5f41f6537ec53 | Cs2 K2 S2 O6 | Cs2 K2 S2 O6 | P321 | 150 | 0.007068 | 2026-02-23 04:02:47 | 1,064 | 1.708655 | 1.708568 | 1.645631 | 0.000088 | 0.062936 | 0.063024 | 0.063024 | -61.945824 | 0.001756 | 0.001756 | 0.00158 | -62.202377 | 0.033042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.314170140846749, 0.004415152022682, 0.0054349588512536], [-3.172998878790198, 5.481678232598765, -0.0114335811066114], [-0.002281333627738, -0.0072543297203225, 7.663798447793278]], "pbc": [true, true, true], "a": 6.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.357258346274469,0.0,0.007457199567081126],[-3.1985260041669132,5.521812686397927,-0.007786282902147746],[0.0,0.0,7.91621891]],"pbc":[true,true,true],"a":6.357262719999999,"b":6.381304299999999,"c":7.91621891,"alpha":90.069910... | 0.001697 | 0.001756 | [
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cd-251023-b3fdb2940db346418d4f29845ba11388 | Na3 P2 O6 F1 | Na3 P2 O6 F1 | P1 | 1 | 0.002327 | 2026-02-23 00:28:34 | 1,064 | 1.510861 | 1.534406 | 1.522761 | 0.023545 | 0.011645 | 0.0119 | 0.023545 | -73.80971 | 0.000794 | 0.000847 | 0.000854 | -73.722229 | 0.019324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.276679836646024, 0.0124620048729252, 0.409373699854753], [-2.4713639081207046, 4.310018910744753, -2.1288870213304762], [0.0350306565094439, -0.0001361291027792, 7.55225862076326]], "pbc": [true, true, true], "a": 5.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.341213113881326,0.0,0.39157552240589183],[-2.503012418043032,4.4154529780503005,-2.1531134077671825],[0.0,0.0,7.6794056]],"pbc":[true,true,true],"a":5.35554749,"b":5.51336499,"c":7.6794056,"alpha":112.98724426,"beta":85.80702... | 0.000832 | 0.000854 | [
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cd-251023-1f3d775f13c940e1a7fa3f1f53c71d46 | Li2 B2 F8 | Li4 B4 F16 | C222_1 | 20 | 0.000091 | 2026-02-23 07:22:19 | 1,064 | 1.313887 | 1.314686 | 1.313925 | 0.000799 | 0.000761 | 0.000038 | 0.000799 | -67.207126 | 0.000228 | 0.000228 | 0.000228 | -67.784927 | 0.029887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.883584623616355, -0.0009597332350948, -0.0790868741871272], [-0.0028618855020123, 6.633471459680955, 0.0108015746643546], [-0.0197813680928807, -0.0048684543377734, 4.9040113848802624]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.001386319479012,0.0,-0.061010453237478196],[-0.0014415070889066746,6.826030583062309,0.017879034861040463],[0.0,0.0,5.03570982]],"pbc":[true,true,true],"a":5.00175843,"b":6.826054149999999,"c":5.03570982,"alpha":89.8499287599... | 0.000228 | 0.000228 | [
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cd-251118-83c50047055c44d89a80c0997cea539e | Na4 Li2 C3 O9 | Na4 Li2 C3 O9 | Pm | 6 | 0.000495 | 2026-02-23 00:59:29 | 1,064 | 1.444507 | 1.652393 | 1.651061 | 0.207886 | 0.001332 | 0.206554 | 0.207886 | -113.819224 | 0.000519 | 0.001452 | 0.001423 | -113.488274 | 0.028399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.335085244329711, -0.0018382048669443, 0.0064989164970543], [0.0115548669081117, 7.099764791309468, -4.3409471446998875], [0.0082296013108504, 0.0230403049686396, 8.523471823491834]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4244660966987173,0.0,0.0033137447607976015],[0.020244483594714546,7.252173809485622,-4.413615598226737],[0.0,0.0,8.62765478]],"pbc":[true,true,true],"a":3.4244676999999997,"b":8.48966651,"c":8.62765478,"alpha":121.32426389000... | 0.001132 | 0.001452 | [
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cd-251116-09e1b027d6c34743a26f7e1e8c192989 | Sr3 C4 O12 | Sr3 C4 O12 | P-1 | 2 | 0.00431 | 2026-02-23 04:20:31 | 1,064 | 2.021917 | 1.643185 | 1.899877 | 0.378732 | 0.256692 | 0.12204 | 0.378732 | -137.512298 | 0.154754 | 0.096733 | 0.158852 | -137.99675 | 0.010714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.178759940081138, 0.0248734031174115, -1.3560566606979114], [0.0219075624122926, 7.327047530338041, -0.5274366878787455], [-0.0429783293195653, -0.0440362052535255, 8.236759348152162]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.158800811523528,0.0,-1.340274465874211],[-0.005882118908042562,7.439664634066904,-0.4923023713736157],[0.0,0.0,8.30353268]],"pbc":[true,true,true],"a":5.33006205,"b":7.455937640000001,"c":8.30353268,"alpha":93.78589327,"beta"... | 0.13678 | 0.158852 | [
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cd-251023-62da136c5a264201a9ab94b35978b521 | Li8 O3 F1 | Li8 O3 F1 | Pm | 6 | 0.008597 | 2026-02-23 04:55:36 | 1,064 | 1.542694 | 0.315324 | 1.717852 | 1.22737 | 1.402528 | 0.175157 | 1.402528 | -53.28685 | 0.002301 | 2.015547 | 0.026719 | -53.491669 | 0.013596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.085862374043727, -0.0004429871014459, 8.915460126e-07], [0.0024808518912768, 5.230525447924794, -1.224415780519077], [0.0005154530716407, 0.0452814373576356, 7.935243039155334]], "pbc": [true, true, true], "a": 3.0858... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1298610233711344,0.0,-0.00020370286378911757],[0.0033613465092758453,5.3244110658364665,-1.2487844814111138],[0.0,0.0,7.89628583]],"pbc":[true,true,true],"a":3.1298610300000003,"b":5.468896340000001,"c":7.89628583,"alpha":103... | 0.681522 | 2.015547 | [
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cd-251023-f4adf26f63c8470eaea59253acb0b8fc | Cs5 P1 O4 F2 | Cs5 P1 O4 F2 | P1 | 1 | 0.002011 | 2026-02-23 01:06:54 | 1,064 | 1.668832 | 1.677022 | 1.680893 | 0.008189 | 0.003871 | 0.012061 | 0.012061 | -60.438065 | 0.001318 | 0.001401 | 0.001458 | -60.665024 | 0.019883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.105530758015553, -0.0590906594802604, 0.1341699473374018], [-0.1637592789833628, 5.72914888066099, -1.971031471005912], [-0.0092729290406934, -0.0513894334144132, 8.678513462045713]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.1270462806224275,0.0,0.14262870734430183],[-0.11138309773228737,5.790896886106094,-1.9638335396381903],[0.0,0.0,8.79737736]],"pbc":[true,true,true],"a":6.12870615,"b":6.11584296,"c":8.79737736,"alpha":108.729821,"beta":88.666... | 0.001392 | 0.001458 | [
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cd-251023-a167455404a74a10a8a5857823ca45e8 | K1 B3 O3 F5 | K1 B3 O3 F5 | P1 | 1 | 0.00928 | 2026-02-23 05:54:13 | 1,064 | 1.451235 | 0.847511 | 1.796088 | 0.603724 | 0.948577 | 0.344853 | 0.948577 | -75.338819 | 0.217677 | 0.934973 | 0.739413 | -75.782822 | 0.028933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617101137416036, 0.0153937174312232, -1.0817552271249065], [-0.1934148740782699, 4.699845971792528, -0.0828962036408691], [-0.1128742443178386, -0.0648420934598825, 7.791973023310504]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.684988379224674,0.0,-1.0563120867239297],[-0.20507199983841468,4.6593227720370365,-0.05048692289574355],[0.0,0.0,8.0928584]],"pbc":[true,true,true],"a":4.80259423,"b":4.66410679,"c":8.0928584,"alpha":90.62021395,"beta":102.70... | 0.630687 | 0.934973 | [
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cd-251023-ba9aa673dcb64738b0c64fbd20dc49da | Na5 C1 O3 F3 | Na5 C1 O3 F3 | Pm | 6 | 0.003737 | 2026-02-23 08:32:11 | 1,064 | 1.373099 | 1.46506 | 1.470068 | 0.091961 | 0.005008 | 0.09697 | 0.09697 | -62.645161 | 0.000546 | 0.00099 | 0.000986 | -62.489716 | 0.012139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.442908853801688, 5.65736438272e-05, 0.0539427146402972], [0.0009542420394188, 4.968997346662951, -0.0037751303105516], [0.0170303244409133, 0.0002463764252224, 9.237438648257394]], "pbc": [true, true, true], "a": 3.44... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5751721186185694,0.0,0.04834466592572216],[0.0009144236948603606,5.007136220488556,-0.003972736057569625],[0.0,0.0,9.4029056]],"pbc":[true,true,true],"a":3.57549897,"b":5.007137880000001,"c":9.4029056,"alpha":90.04545931,"bet... | 0.000841 | 0.00099 | [
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cd-251023-15ae5b6f9a4c4cd685914380c2bdfcce | K4 Na2 O6 | K8 Na4 O12 | Amm2 | 38 | 0.002811 | 2026-02-23 08:34:12 | 1,064 | 1.787178 | 1.601188 | 1.600938 | 0.18599 | 0.00025 | 0.18624 | 0.18624 | -49.011979 | 0.002462 | 0.001967 | 0.001936 | -49.212708 | 0.008309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.000669839834321, 7.5318591372e-05, 0.0008656451932893], [0.0099216440253846, 5.83425343325605, -3.192032875136441], [0.0003403322628943, -0.0249052510378932, 6.643224668625281]], "pbc": [true, true, true], "a": 5.0006... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.1228867336641475,0.0,0.0006101548270586282],[0.010262206210338088,5.881365694792148,-3.1824437726088703],[0.0,0.0,6.66921756]],"pbc":[true,true,true],"a":5.12288677,"b":6.68719045,"c":6.66921756,"alpha":118.41806095999999,"be... | 0.002122 | 0.002462 | [
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cd-251023-562221e9091041a999e10a8d8b50ad00 | Rb6 Cl1 F5 | Rb12 Cl2 F10 | C2/m | 12 | 0.002083 | 2026-02-23 09:00:05 | 1,064 | 1.512382 | 1.511059 | 1.512449 | 0.001323 | 0.001389 | 0.000066 | 0.001389 | -46.6688 | 0.000793 | 0.000794 | 0.000793 | -47.254436 | 0.009503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.256748316918134, 0.0055041422493873, 3.624411092966307], [2.0998731066787912, 6.7728613109229405, 1.2161192157514504], [-0.0005071928842721, 0.0030309712602317, 7.21697406454017]], "pbc": [true, true, true], "a": 7.23... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.299805974582685,0.0,3.6544652383832443],[2.109964465981176,6.845495263398752,1.2233348213318467],[0.0,0.0,7.27594502]],"pbc":[true,true,true],"a":7.28303999,"b":7.2670010000000005,"c":7.27594502,"alpha":80.30861987,"beta":59.... | 0.000794 | 0.000794 | [
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cd-251023-285d79aae88c40f4b7a244f209cb61bf | Ba1 Li3 C4 O11 | Ba1 Li3 C4 O11 | P1 | 1 | 0.003474 | 2026-02-23 09:00:00 | 1,064 | 1.803153 | 1.646183 | 1.978179 | 0.15697 | 0.331997 | 0.175026 | 0.331997 | -132.033196 | 0.252114 | 0.130453 | 0.227583 | -132.203918 | 0.029382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.746686923885692, 0.0295636444576483, -0.7281501991487375], [-0.2460156244412624, 5.632091814940385, -0.5172347447329921], [-0.1138197600270081, 0.0952146437624622, 9.115946435034498]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.861143528029092,0.0,-0.6711041382871813],[-0.30329996009809884,5.657233487355403,-0.5824309296791954],[0.0,0.0,9.16061232]],"pbc":[true,true,true],"a":4.90724945,"b":5.695217940000001,"c":9.16061232,"alpha":95.86970998000001,... | 0.203383 | 0.252114 | [
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cd-251023-bfae643aec7447c7bcdac217970e3839 | Cs2 K4 O1 F5 | Cs2 K4 O1 F5 | P1 | 1 | 0.008514 | 2026-02-23 12:12:34 | 1,064 | 1.49406 | 1.535319 | 1.548711 | 0.041259 | 0.013392 | 0.054651 | 0.054651 | -47.832893 | 0.026739 | 0.001921 | 0.002292 | -48.35973 | 0.01996 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.971267620464091, -0.0264130754408073, -0.0331221190367409], [-0.0381164074251028, 6.974721014728336, -0.0615519123843498], [-0.0741290414155863, 0.022519524382418, 9.746600127848033]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9919540488391387,0.0,-0.0032722632625933872],[0.008014893378961689,7.024643765241567,-0.07818883170986428],[0.0,0.0,9.8414419]],"pbc":[true,true,true],"a":3.99195539,"b":7.02508347,"c":9.8414419,"alpha":90.63771236,"beta":90.... | 0.010318 | 0.026739 | [
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cd-251023-9bb6799d30614016a8928591fd1a7ab2 | Cs3 K2 C1 O3 F3 | Cs3 K2 C1 O3 F3 | P1 | 1 | 0.00735 | 2026-02-23 20:35:18 | 1,064 | 1.624654 | 1.624931 | 1.575849 | 0.000277 | 0.049082 | 0.048805 | 0.049082 | -59.696672 | 0.001323 | 0.001323 | 0.000952 | -60.044456 | 0.015972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.496696781500056, 0.0149992513029311, 0.1303361747656108], [-3.185435820874835, 5.631477768815547, -0.1226700449563941], [0.0267678131420333, -0.0026007302376872, 7.301760139447639]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.603028928846236,0.0,0.10802379551624469],[-3.250588785110349,5.698829045999629,-0.11046390128471172],[0.0,0.0,7.40288661]],"pbc":[true,true,true],"a":6.60391249,"b":6.561644780000001,"c":7.40288661,"alpha":90.96460789,"beta":... | 0.001199 | 0.001323 | [
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-... | 8 | 8 | 0.071529 | 0.040198 | 0.056121 | 0.02265 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b14b6174a596474596ab632b22c01660 | S3 O9 | S3 O9 | P1 | 1 | 0.001836 | 2026-02-23 18:24:20 | 1,064 | 1.712922 | 1.68238 | 1.628957 | 0.030542 | 0.053423 | 0.083965 | 0.083965 | -69.323388 | 0.001576 | 0.001635 | 0.001351 | -69.396965 | 0.040932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.861325381702805, -0.0110977534396235, -0.8769222293476449], [-0.3721147874161956, 4.107230673558302, -0.5253157156624632], [0.012595020303262, -0.0151554721398674, 9.701032034436171]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.340167503029753,0.0,-0.9156681298682239],[-0.39832990451269323,4.183778536209757,-0.5368934283114336],[0.0,0.0,10.04900765]],"pbc":[true,true,true],"a":5.418102719999999,"b":4.23685309,"c":10.04900765,"alpha":97.28008636,"bet... | 0.00152 | 0.001635 | [
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0.06941179096046608,
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-0.1998... | 8 | 8 | 0.129699 | 0.001164 | 0.157811 | 0.003492 | crystal-diffusers | test_08-25_11-04/epoch=04-step=0080.ckpt |
cd-251023-720f78b5903b4b4984584842dbb60116 | Cs5 Rb1 F6 | Cs10 Rb2 F12 | Cmmm | 65 | 0.000443 | 2026-02-23 14:46:22 | 1,064 | 1.571146 | 1.571242 | 1.571051 | 0.000095 | 0.000191 | 0.000095 | 0.000191 | -47.732746 | 0.000859 | 0.000859 | 0.000859 | -48.24464 | 0.007652 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.02400018927452, 0.001120382689394, -0.0009572852989409], [-0.0027890676768506, 5.71346949489681, -1.907290643248844], [0.0006930057359189, 0.0005514956015627, 9.514480929796687]], "pbc": [true, true, true], "a": 6.024... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.07264095689187,0.0,-0.0014074779785265593],[-0.0037438869170745037,5.761697573968619,-1.9231243419281503],[0.0,0.0,9.59179934]],"pbc":[true,true,true],"a":6.072641120000001,"b":6.07417321,"c":9.59179934,"alpha":108.4578401300... | 0.000859 | 0.000859 | [
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-0.190... | 8 | 8 | 0.010606 | 0.003512 | 0.006188 | -0.001765 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251109-6e4118efbc1b4f9786efd86f5e886fea | Na4 Li2 C3 O10 | Na4 Li2 C3 O10 | P1 | 1 | 0.007104 | 2026-02-23 14:27:47 | 1,064 | 1.508881 | 1.756128 | 2.102887 | 0.247247 | 0.346758 | 0.594006 | 0.594006 | -116.181518 | 0.352877 | 0.125247 | 0.670174 | -116.048569 | 0.039918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3104395735292056, -0.0596689271954616, 0.1101902404276579], [-0.4063698658981333, 7.057613979084846, -4.963583101499501], [0.0262366675324297, 0.0099879591895364, 9.811792171734108]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.466376435071244,0.0,0.10268404448488186],[-0.27864967731314205,7.13205763643011,-5.0424717090005355],[0.0,0.0,9.95452442]],"pbc":[true,true,true],"a":3.4678969999999993,"b":8.73901669,"c":9.95452442,"alpha":125.24028831999999... | 0.382766 | 0.670174 | [
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-0.0... | 8 | 8 | 0.308429 | 0.119582 | 0.323545 | 0.12541 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-e0a0d179df784fb7ae42eb74bd6bce82 | K1 Na3 S2 O6 | K1 Na3 S2 O6 | P3m1 | 156 | 0.004667 | 2026-02-23 12:39:35 | 1,064 | 1.734648 | 1.734446 | 1.627176 | 0.000202 | 0.10727 | 0.107472 | 0.107472 | -63.37926 | 0.001758 | 0.001758 | 0.001321 | -63.263897 | 0.009434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5691880675581205, -0.003489574029256, 0.0053935433989715], [-2.780595190797319, 4.825710770382132, -0.0134135372439386], [-0.0037653164688644, 0.0033660205536383, 6.279340924031746]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.629705623632911,0.0,0.008875529462993286],[-2.8077570165435026,4.879322761208069,-0.017953828035976865],[0.0,0.0,6.38435321]],"pbc":[true,true,true],"a":5.62971262,"b":5.62953039,"c":6.38435321,"alpha":90.18272933,"beta":89.9... | 0.001613 | 0.001758 | [
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-0.094... | 8 | 8 | 0.082504 | 0.008537 | 0.089226 | 0.011203 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251029-8c83a57aeeec4365a7a821289d029ded | La4 W4 N11 | La8 W8 N22 | Cmmm | 65 | 0.00025 | 2026-02-23 13:35:37 | 1,064 | 3.630085 | 3.735376 | 2.781661 | 0.10529 | 0.953714 | 0.848424 | 0.953714 | -182.460436 | 0.823176 | 2.144256 | 1.441333 | -182.303635 | 0.009777 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.925771094296805, -0.0005431143207691, -7.7223197918e-06], [0.0013455328000589, 7.90310398988266, -4.029129503453397], [-4.47105350742e-05, 0.006978564896182, 8.077992466808027]], "pbc": [true, true, true], "a": 3.9257... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.94418903997621,0.0,0.00001369897792882684],[0.002433813233042868,7.996108930496745,-4.061225401441041],[0.0,0.0,8.12843163]],"pbc":[true,true,true],"a":3.9441890399999995,"b":8.96835078,"c":8.12843163,"alpha":116.92602354,"be... | 1.469588 | 2.144256 | [
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0.15180... | [
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0.157501272... | 2 | 6 | 0.769206 | 0.442486 | 0.792726 | 0.972433 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251104-94adef8fe0cf4d66ac0427a71db6077f | Mg2 Zn1 I4 O12 | Mg2 Zn1 I4 O12 | P1 | 1 | 0.007733 | 2026-02-23 18:29:51 | 1,064 | 2.322237 | 2.353636 | 2.238852 | 0.031399 | 0.114784 | 0.083385 | 0.114784 | -86.177732 | 0.009172 | 0.01007 | 0.007616 | -86.309158 | 0.047223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.022881309911791, -0.0005053862213339, -0.6571690731271235], [-1.6819286750359428, 6.3585087561876135, -1.2448191523071857], [0.1105741412510894, 0.0109249947168276, 7.381915949575136]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.123675530839307,0.0,-0.7625634691623093],[-1.6888755496726242,6.4874212194762855,-1.2534411622826276],[0.0,0.0,7.52939656]],"pbc":[true,true,true],"a":6.17097278,"b":6.819827669999999,"c":7.52939656,"alpha":100.59080891,"beta... | 0.008952 | 0.01007 | [
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-0.080... | 7 | 7 | 0.223949 | -0.015259 | 0.232743 | -0.026042 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-82ef465909164b2f823bf53188e1dd80 | K5 As1 O3 F3 | K5 As1 O3 F3 | P1 | 1 | 0.007881 | 2026-02-23 14:51:49 | 1,064 | 1.652645 | 1.62918 | 1.675991 | 0.023465 | 0.046811 | 0.023345 | 0.046811 | -55.312814 | 0.006081 | 0.005248 | 0.006683 | -55.785988 | 0.013853 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.395250332547462, -0.0846739482306731, -0.049922513995939], [-0.0042385116267119, 5.124836446585737, 1.664240246004215], [0.0440808065877127, 0.0709237937074829, 8.593170911530395]], "pbc": [true, true, true], "a": 5.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.467096758673026,0.0,-0.07839365929700377],[0.06826532306131203,5.201338152973597,1.637056326193646],[0.0,0.0,8.67570957]],"pbc":[true,true,true],"a":5.46765878,"b":5.4533047,"c":8.67570957,"alpha":72.53066758999998,"beta":90.... | 0.006004 | 0.006683 | [
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-0.0928... | 8 | 8 | 0.164337 | 0.033633 | 0.119005 | 0.015246 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
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