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cd-251023-62ceed8a1f7844229f14b426022b08e9 | K3 C1 O3 F2 | K6 C2 O6 F4 | Cm | 8 | 0.006104 | 2026-02-20 17:43:35 | 1,064 | 1.743133 | 1.886686 | 1.602695 | 0.143552 | 0.283991 | 0.140439 | 0.283991 | -48.742282 | 0.071509 | 0.170537 | 0.094497 | -48.919769 | 0.033029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.859389817900195, -0.002377992802031, -1.522654031595002], [-0.6128358936818571, 4.94854840300667, -1.9633275035918971], [-0.1797290285389867, -0.1533412335770069, 6.954046319119495]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.7667680949592155,0.0,-1.4818796526033018],[-0.6186188126594232,4.976109748369999,-1.97388252114466],[0.0,0.0,7.32387127]],"pbc":[true,true,true],"a":4.99179781,"b":5.38893029,"c":7.32387127,"alpha":111.48666453,"beta":107.269... | 0.112181 | 0.170537 | [
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cd-251101-747cd61d231c457c831c0eca6bc53344 | Sr1 I2 O6 | Sr1 I2 O6 | P-3 | 147 | 0.002234 | 2026-02-20 18:10:48 | 1,064 | 1.865639 | 2.203935 | 2.204253 | 0.338296 | 0.000318 | 0.338614 | 0.338614 | -43.900086 | 0.002894 | 0.005467 | 0.005467 | -43.980862 | 0.009599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.929807556511472, -0.0005840780441695, 0.0011568555300523], [-0.0007081006698164, 5.25191430813778, -3.0336016759711866], [0.0003352845767534, -3.01444685302e-05, 6.0678007498765085]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.98202530106746,0.0,0.0008868414891487908],[0.00007885126101830037,5.287692531822352,-3.0555762667575848],[0.0,0.0,6.11180707]],"pbc":[true,true,true],"a":4.98202538,"b":6.10706465,"c":6.11180707,"alpha":120.02214504,"beta":89... | 0.00461 | 0.005467 | [
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cd-251121-b8ac74fd01414e5aba0ec91d24e66f32 | Ti2 S1 O6 | Ti2 S1 O6 | P1 | 1 | 0.006869 | 2026-02-20 17:25:12 | 1,064 | 2.353327 | 2.504816 | 2.400823 | 0.151488 | 0.103992 | 0.047496 | 0.151488 | -69.883111 | 0.012259 | 0.017347 | 0.01587 | -70.763855 | 0.031438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.842278836241348, -0.0077451647650437, 0.2675152760428424], [-1.7074311593737646, 4.771754207759087, 0.1621621361199054], [-0.0540462145181922, -0.0400393663582385, 6.922052822766845]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.831052348577768,0.0,0.30184470760023063],[-1.6922462711947288,4.825942464900963,0.17933754698000492],[0.0,0.0,7.03539995]],"pbc":[true,true,true],"a":3.8429249700000003,"b":5.11718478,"c":7.03539995,"alpha":87.99159312,"beta"... | 0.015158 | 0.017347 | [
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cd-251027-acab1db423a642dfac535252afe2f075 | Na3 N6 | Na3 N6 | P1 | 1 | 0.005335 | 2026-02-20 20:24:09 | 1,064 | 1.650243 | 1.852591 | 1.634811 | 0.202348 | 0.21778 | 0.015432 | 0.21778 | 5.376968 | 1.859302 | 2.850332 | 2.818246 | -54.322304 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.886591180060551, -0.1208387108357847, 0.4283032744203137], [0.1638119977714678, 5.447498079676295, 0.7594439147723433], [1.0316415242303814, -0.2885863643740859, 5.707857718583363]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5151473148914114,0.0,-0.01037641364902316],[-0.013704912408750795,5.2758360656985195,1.2105740800558784],[0.0,0.0,8.55236436]],"pbc":[true,true,true],"a":3.51516263,"b":5.41295886,"c":8.55236436,"alpha":77.07686507,"beta":90.... | 2.509293 | 2.850332 | [
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0.0411685341707... | 8 | 6 | 0.670924 | 0.058247 | 0.303344 | 1.222555 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=679-step=12920.ckpt |
cd-251023-8e5ad332f5a146aba989c01dc0271934 | Cs2 K1 C1 O3 F2 | Cs2 K1 C1 O3 F2 | Pm | 6 | 0.006346 | 2026-02-20 19:41:56 | 1,064 | 1.485672 | 1.818028 | 1.890007 | 0.332356 | 0.071979 | 0.404335 | 0.404335 | -48.111427 | 0.054958 | 0.078272 | 0.1932 | -48.19416 | 0.026799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2824891592976355, 0.0047047550967131, 0.006439664000011], [0.0018782504148452, 6.628647546854781, -2.8882771664958575], [-0.007156534498507, 0.0938339476812692, 7.526159633714869]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.335209196515014,0.0,0.010748040137731108],[-0.008050837449451826,6.686112751453374,-3.0517221824745295],[0.0,0.0,7.73632271]],"pbc":[true,true,true],"a":4.33522252,"b":7.3496378700000005,"c":7.73632271,"alpha":114.53321922,"b... | 0.10881 | 0.1932 | [
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cd-251023-4a1d2aaadc694340b00023eecba34113 | P3 N3 O3 | P3 N3 O3 | P1 | 1 | 0.00472 | 2026-02-20 17:53:05 | 1,064 | 1.863787 | 1.993767 | 1.939718 | 0.12998 | 0.054049 | 0.07593 | 0.12998 | -65.735537 | 0.001583 | 0.002408 | 0.002011 | -65.84671 | 0.043012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.624155943888685, 0.0058489730835575, 0.0061854160054185], [-2.2780232293862417, 4.22544424793585, -0.1205470611920571], [0.003762427072325, -0.0118859001713437, 5.259894016237143]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.724237976105043,0.0,0.0027900810697548237],[-2.3327123623314177,4.28509056930888,-0.10990666980160203],[0.0,0.0,5.28975888]],"pbc":[true,true,true],"a":4.7242388,"b":4.88012578,"c":5.28975888,"alpha":91.29048329,"beta":89.966... | 0.002 | 0.002408 | [
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cd-251023-de7ba75996374208bea6a784f330bdae | Cs3 Rb1 F5 | Cs3 Rb1 F5 | Pm | 6 | 0.008336 | 2026-02-20 18:24:11 | 1,064 | 1.49134 | 1.386522 | 0.996971 | 0.104817 | 0.389552 | 0.494369 | 0.494369 | -33.539239 | 0.013947 | 0.053335 | 0.383211 | -33.893894 | 0.021783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1771630583450685, 0.0002489085995533, 0.0014659849254246], [0.0052365503901839, 7.592378986290579, -3.90710904928912], [0.001093442688606, -0.0089702628196135, 7.449573159870791]], "pbc": [true, true, true], "a": 4.17... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.247400674196041,0.0,0.0009021283781294743],[0.005479607604692179,7.567251032027781,-4.039718546711023],[0.0,0.0,7.7204517]],"pbc":[true,true,true],"a":4.2474007700000005,"b":8.57803265,"c":7.7204517,"alpha":118.09517872,"beta... | 0.150164 | 0.383211 | [
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cd-251023-3300ab9a6c0b4e489734ba41a439eb31 | K1 Rb2 C1 O3 F2 | K2 Rb4 C2 O6 F4 | Cm | 8 | 0.005855 | 2026-02-20 19:12:06 | 1,064 | 1.423898 | 1.65307 | 1.627741 | 0.229172 | 0.025329 | 0.203844 | 0.229172 | -48.314143 | 0.091018 | 0.264084 | 0.387224 | -48.482819 | 0.013432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.652441283680737, 0.0218008347552148, -1.0641168660949092], [-0.7004669280844871, 6.491611165367012, -3.8724720985298933], [0.0046911781989219, -0.029706831625292, 7.613749138881931]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7174005225234326,0.0,-1.0716098671422083],[-0.7417212643258037,6.503613692763066,-3.8657252148118277],[0.0,0.0,7.65120042]],"pbc":[true,true,true],"a":3.86877427,"b":7.602037420000001,"c":7.65120042,"alpha":120.56474771,"beta... | 0.247442 | 0.387224 | [
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cd-251023-44e51a7ea358494da8f356631b8b6624 | Cs2 K1 P1 O3 F2 | Cs4 K2 P2 O6 F4 | Cm | 8 | 0.005083 | 2026-02-20 17:42:17 | 1,064 | 1.599938 | 1.597624 | 1.599875 | 0.002314 | 0.002252 | 0.000063 | 0.002314 | -48.519411 | 0.000938 | 0.000939 | 0.000938 | -48.747105 | 0.027605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.811920840606526, 0.06666385405217, 0.0100299109208075], [0.1449689036198328, 5.666906975752178, 0.1511034288241221], [-0.0706366374129498, 0.0613242795258346, 5.815550464248643]], "pbc": [true, true, true], "a": 5.812... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.8801456547294,0.0,0.08152880010305172],[0.08292241991391049,5.7042668640894325,0.09376396737621433],[0.0,0.0,5.89270182]],"pbc":[true,true,true],"a":5.88071083,"b":5.70564004,"c":5.89270182,"alpha":89.05838409,"beta":89.20563... | 0.000938 | 0.000939 | [
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... | 8 | 8 | 0.04021 | -0.011204 | 0.039639 | -0.011738 | crystal-diffusers | test_08-25_11-04/epoch=114-step=1840.ckpt |
cd-251030-37aaab592b0d49c9b549babeb13609d1 | Rb3 C1 O3 F2 | Rb3 C1 O3 F2 | P1 | 1 | 0.007862 | 2026-02-20 19:41:35 | 1,064 | 1.383727 | 1.689759 | 1.621706 | 0.306032 | 0.068053 | 0.237979 | 0.306032 | -47.906901 | 0.026486 | 0.089924 | 0.12382 | -48.058659 | 0.016485 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.837497233289354, 0.006101517496631, -0.7462697852125059], [-0.4890464062104595, 6.311056112701343, -2.4429739450452552], [-0.0189468458764495, -0.0869722944001455, 9.45286157974994]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8391809953294587,0.0,-0.7487250001808113],[-0.49305408014424773,6.2836213093538955,-2.4190640193616697],[0.0,0.0,9.58049727]],"pbc":[true,true,true],"a":3.91150864,"b":6.75121247,"c":9.58049727,"alpha":110.99678062,"beta":101... | 0.080077 | 0.12382 | [
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cd-251023-28e2655800744c09b1669ba4ff8438c2 | Rb2 N2 O5 | Rb2 N2 O5 | Pm | 6 | 0.001214 | 2026-02-20 19:42:04 | 1,064 | 1.499734 | 1.521743 | 1.757815 | 0.022009 | 0.236071 | 0.258081 | 0.258081 | -52.011161 | 0.001434 | 0.001577 | 0.003527 | -52.076328 | 0.027043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.509961963012283, -0.0921680379853937, -0.013417323490373], [-1.4990171776163954, 6.914857218812759, 0.0332023693401469], [0.0020289026546124, -0.0257498780293466, 5.820473377192477]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.641749492955252,0.0,-0.014769405648225684],[-1.3984678092873226,6.9968010083911185,0.06416164443667059],[0.0,0.0,5.76907328]],"pbc":[true,true,true],"a":4.64177299,"b":7.13547849,"c":5.76907328,"alpha":89.48479405,"beta":90.1... | 0.002179 | 0.003527 | [
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cd-251023-31e6c513b55248be804881467f479363 | K2 Ca1 C1 O3 F2 | K4 Ca2 C2 O6 F4 | Amm2 | 38 | 0.009728 | 2026-02-20 18:30:39 | 1,064 | 1.510795 | 1.615674 | 1.613165 | 0.104879 | 0.002509 | 0.10237 | 0.104879 | -53.42872 | 0.000629 | 0.001269 | 0.00124 | -53.782307 | 0.007583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342516038599926, 0.0020660777777728, 0.0206718342748295], [0.0055404673848634, 5.603541266003246, -1.6152486453047454], [-0.0024768656911136, 0.0061570355237129, 5.844836459331659]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.360297008805415,0.0,0.022633195987550758],[0.0022234921704552633,5.630767800537001,-1.63022778498009],[0.0,0.0,5.87759507]],"pbc":[true,true,true],"a":4.36035575,"b":5.86201276,"c":5.87759507,"alpha":106.14686017000001,"beta"... | 0.001046 | 0.001269 | [
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cd-251023-256bc00149af489c858d080d6b8cf08b | Na5 C2 O6 F1 | Na10 C4 O12 F2 | C2 | 5 | 0.002065 | 2026-02-20 19:33:01 | 1,064 | 1.57404 | 1.553577 | 1.50323 | 0.020463 | 0.050347 | 0.07081 | 0.07081 | -82.716788 | 0.001239 | 0.001126 | 0.000898 | -82.423126 | 0.018785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.796791867448233, -0.0242664463899223, -0.296915255567412], [-1.2929659017260517, 4.617073652009104, -0.2970924371281985], [0.0992269428971606, 0.1297845329153909, 7.46877827818959]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9456134324329195,0.0,-0.3698316402039284],[-1.3089336732960641,4.770950769465563,-0.36988511216062125],[0.0,0.0,7.63229109]],"pbc":[true,true,true],"a":4.95942211,"b":4.961057710000001,"c":7.63229109,"alpha":94.27580992,"beta... | 0.001088 | 0.001239 | [
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cd-251112-6308659bad794bd38cedd2d1cdd57c44 | Ba1 I2 O6 | Ba1 I2 O6 | Pm | 6 | 0.007313 | 2026-02-20 19:39:47 | 1,064 | 2.165378 | 2.276181 | 2.11496 | 0.110803 | 0.16122 | 0.050418 | 0.16122 | -43.670511 | 0.007828 | 0.009907 | 0.007542 | -43.767212 | 0.011016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.474415919850726, 0.0040259794930665, 0.1337190158462988], [-0.0084448338259868, 6.132743236904524, 0.0040710136950657], [0.0327837879075481, -0.002517371373636, 6.414266285465933]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.521654472877228,0.0,0.11278863322815393],[-0.014211590728036665,6.215837437241791,0.006658592189886934],[0.0,0.0,6.52014348]],"pbc":[true,true,true],"a":4.52306096,"b":6.215857250000001,"c":6.52014348,"alpha":89.93862322,"bet... | 0.008425 | 0.009907 | [
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cd-251023-cad63943bd164364b5cb4fd024e2633c | K3 S1 O4 F1 | K9 S3 O12 F3 | R3m | 160 | 0.00072 | 2026-02-20 18:12:17 | 1,064 | 1.561826 | 1.56189 | 1.56157 | 0.000064 | 0.00032 | 0.000256 | 0.00032 | -47.476709 | 0.000736 | 0.000736 | 0.000736 | -47.708351 | 0.004704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.336060337854041, -0.0017676984925787, 0.1795998778047222], [0.1782238190805374, 5.328264037505962, -0.1699693104404948], [-0.005275466958111, -0.0056815927600734, 5.329600631789208]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.3762601494429685,0.0,0.18636649987294046],[0.18098761099066055,5.374881263994886,-0.16543573671982864],[0.0,0.0,5.37258694]],"pbc":[true,true,true],"a":5.379489349999999,"b":5.380471549999999,"c":5.37258694,"alpha":91.7619763... | 0.000736 | 0.000736 | [
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cd-251023-6b0cfa27b6a54bdab837ba5a75c7c61e | Cs1 K2 C1 O2 F3 | Cs2 K4 C2 O4 F6 | Cm | 8 | 0.007539 | 2026-02-20 19:49:15 | 1,064 | 1.484217 | 1.561538 | 1.504726 | 0.077321 | 0.056812 | 0.020509 | 0.077321 | -47.075699 | 0.000674 | 0.001025 | 0.000797 | -47.340752 | 0.018035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.658109392883294, 0.0011521286432395, 0.0402725138486901], [-0.0217221968721001, 5.242341392525181, -2.0883683613692052], [0.0032720489776774, -0.057504629848028, 7.452658033133798]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.657620414765294,0.0,0.03939774046223126],[-0.02251588210822126,5.228703184573888,-2.0981305801623256],[0.0,0.0,7.63132738]],"pbc":[true,true,true],"a":4.65778704,"b":5.634003539999999,"c":7.63132738,"alpha":111.86401096000002... | 0.000832 | 0.001025 | [
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cd-251023-c72467cc6e9c4346be24738ea6249154 | K2 Sr2 P2 O8 | K4 Sr4 P4 O16 | Ama2 | 40 | 0.004101 | 2026-02-20 18:00:18 | 1,064 | 1.683687 | 1.680625 | 1.660211 | 0.003062 | 0.020414 | 0.023476 | 0.023476 | -92.352551 | 0.001158 | 0.001131 | 0.001054 | -92.540497 | 0.005646 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.903146273333722, -0.0145152471267606, -0.0023999712463963], [-2.8256361920876607, 5.062864506405686, -0.0008334815221057], [-0.0004670294806994, 0.0010735832098197, 7.475622960522111]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.942168549465354,0.0,-0.002041046795915709],[-2.8317833369255134,5.087176176076652,-0.0017447225941403766],[0.0,0.0,7.51329012]],"pbc":[true,true,true],"a":5.9421688999999995,"b":5.82222993,"c":7.51329012,"alpha":90.01716958,"... | 0.001114 | 0.001158 | [
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cd-251023-040af746cba645dfa945c133aab76ebc | Ca1 Br2 O6 | Ca1 Br2 O6 | P3 | 143 | 0.004728 | 2026-02-20 17:50:36 | 1,064 | 1.658253 | 2.051223 | 2.051589 | 0.39297 | 0.000366 | 0.393336 | 0.393336 | -40.696408 | 0.001689 | 0.004168 | 0.004192 | -40.865616 | 0.027456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.066016639761396, 0.0019063895929589, -0.0357891598210411], [-0.0198203786400656, 5.0948470232752365, -2.936797498343595], [0.0245255321693826, -0.002384313208138, 5.881584176849221]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.378099946230784,0.0,-0.058222407131098684],[-0.010250709764997774,5.134694552682805,-2.9631986690249996],[0.0,0.0,5.93875604]],"pbc":[true,true,true],"a":5.37841509,"b":5.92838423,"c":5.93875604,"alpha":119.98891398,"beta":90... | 0.00335 | 0.004192 | [
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cd-251023-f7065051a97840d2b3c684c1e82d9a0b | K3 N3 O8 | K3 N3 O8 | P1 | 1 | 0.001393 | 2026-02-20 19:36:21 | 1,064 | 1.58351 | 1.666826 | 1.543601 | 0.083315 | 0.123225 | 0.039909 | 0.123225 | -81.381732 | 0.002147 | 0.00273 | 0.001944 | -81.592331 | 0.029736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.73369980435975, -0.0433053015370117, -0.3800799406468894], [0.3382262115970986, 5.075154063160045, -1.0609483003819058], [-0.2756323084501533, 0.1501780437109584, 10.320945494155048]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.831693158592826,0.0,-0.2627163744523042],[0.35720722344984546,5.029491874071506,-1.1610368347281526],[0.0,0.0,10.67529705]],"pbc":[true,true,true],"a":4.8388303,"b":5.17410785,"c":10.67529705,"alpha":102.96722391000002,"beta"... | 0.002273 | 0.00273 | [
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cd-251023-d1a4bf9ab24c44e08186e02750eb758e | K2 P4 N4 O4 | K2 P4 N4 O4 | P1 | 1 | 0.009879 | 2026-02-20 18:06:35 | 1,064 | 1.877315 | 1.764597 | 1.870777 | 0.112718 | 0.10618 | 0.006538 | 0.112718 | -93.648433 | 0.003196 | 0.001587 | 0.002646 | -93.752922 | 0.04185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.533518002017466, 0.092428885360282, -0.3069552972646498], [-0.4263293991221335, 5.863889740293863, -0.0561511930894822], [-0.0026227930453187, 0.096476234865643, 8.22995941640419]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.643669492058188,0.0,-0.30273624792710124],[-0.5655545113453275,6.098385589352826,-0.12744910601973128],[0.0,0.0,8.15910898]],"pbc":[true,true,true],"a":4.65352722,"b":6.1258796900000005,"c":8.15910898,"alpha":91.1921263799999... | 0.002476 | 0.003196 | [
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cd-251023-9abc3c78f78541249bb9fdd19f690b6b | K2 Rb1 C1 O3 F2 | K2 Rb1 C1 O3 F2 | P1 | 1 | 0.006422 | 2026-02-20 19:37:38 | 1,064 | 1.777929 | 1.874127 | 1.472944 | 0.096198 | 0.401184 | 0.304986 | 0.401184 | -48.539517 | 0.083862 | 0.129047 | 0.035541 | -48.698418 | 0.023239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.814249091946234, 0.0087097492160796, -1.6797900292678445], [-0.7119342767370105, 5.0430445161700685, -1.9846324422233015], [-0.1497875656777463, -0.2234269309950376, 7.29590777689338]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.734611342342098,0.0,-1.6307240768638913],[-0.6991716253579573,5.112414441382125,-1.8974176038497261],[0.0,0.0,7.50277708]],"pbc":[true,true,true],"a":5.00757482,"b":5.497801010000001,"c":7.50277708,"alpha":110.18930461,"beta"... | 0.082816 | 0.129047 | [
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cd-251023-01ac4cee8d864cd69f1b98e33182c9fe | K5 F4 | K10 F8 | C2/m | 12 | 0.008444 | 2026-02-20 17:30:38 | 1,064 | 1.4414 | 2.197674 | 1.959369 | 0.756274 | 0.238304 | 0.51797 | 0.756274 | -33.669948 | 0.005793 | 0.109866 | 0.048255 | -34.127029 | 0.016021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7524395037170524, -0.0013637890911773, 0.8608774602063789], [2.1693244094836883, 6.454730509435528, -0.812083335615721], [-0.0252221518260276, 0.0073422866373454, 8.750774468204149]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8435785668307965,0.0,0.8816927178357566],[2.2217801558409804,6.452171296982688,-0.8203011231757774],[0.0,0.0,8.84987402]],"pbc":[true,true,true],"a":3.94340947,"b":6.8731154100000005,"c":8.84987402,"alpha":96.85454706,"beta":... | 0.054638 | 0.109866 | [
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cd-251023-41c8a9d7e41a4758941b0e170f4b9736 | K2 Na1 P1 O3 F2 | K2 Na1 P1 O3 F2 | P1 | 1 | 0.004859 | 2026-02-20 19:46:44 | 1,064 | 1.506619 | 1.535285 | 1.536262 | 0.028666 | 0.000977 | 0.029643 | 0.029643 | -49.316879 | 0.000697 | 0.000814 | 0.000814 | -49.516346 | 0.005634 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.626325857166406, 0.0066284717239165, -0.1485498665818235], [0.130901442217562, 5.543640200471984, -0.5259389625138696], [-0.0084117512530412, 0.0136003484758885, 5.547500527018368]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.679158844332328,0.0,-0.1425593631900684],[0.1231595617193499,5.583019800640636,-0.5433254237436693],[0.0,0.0,5.58848437]],"pbc":[true,true,true],"a":4.681330010000001,"b":5.61074691,"c":5.58848437,"alpha":95.55703433,"beta":9... | 0.000775 | 0.000814 | [
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cd-251023-e0effaceb7a4434eb78b918c5b60f786 | K3 C1 O2 F3 | K3 C1 O2 F3 | P1 | 1 | 0.006278 | 2026-02-20 20:29:59 | 1,064 | 1.422533 | 1.505357 | 1.49285 | 0.082824 | 0.012507 | 0.070317 | 0.082824 | -47.561486 | 0.000527 | 0.00083 | 0.000804 | -47.847931 | 0.039828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.652412075468055, 0.0089440565449657, 0.3242055413070168], [-1.6720677525320817, 6.1053335245768805, -3.7288980636613087], [0.1100806314487796, 0.0539958985158529, 7.2601789930416984]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.72959266695024,0.0,0.27227739816701546],[-1.6631643589660838,6.160213301333885,-3.8013743417669534],[0.0,0.0,7.36043287]],"pbc":[true,true,true],"a":3.73951821,"b":7.42730035,"c":7.36043287,"alpha":120.7845379,"beta":85.82455... | 0.00072 | 0.00083 | [
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cd-251023-d7b1a4ea604147d883f2fd6c87776480 | Ca1 Mg1 B2 O5 | Ca1 Mg1 B2 O5 | P1 | 1 | 0.007301 | 2026-02-20 20:35:42 | 1,064 | 1.680685 | 1.760029 | 1.743474 | 0.079344 | 0.016555 | 0.062789 | 0.079344 | -65.751156 | 0.00113 | 0.001392 | 0.001377 | -65.765778 | 0.008769 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4135411501177813, 0.0311801115678852, -0.3483079986501133], [-1.3145626561911958, 4.4030611594954925, -0.6671645324452024], [0.0231507070024977, -0.0121578188498051, 6.6973819958608605]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4821375305762885,0.0,-0.3621095900332912],[-1.3779582953914389,4.4379251306736,-0.6573729736416389],[0.0,0.0,6.72924362]],"pbc":[true,true,true],"a":3.5009149,"b":4.693195900000001,"c":6.72924362,"alpha":98.05186016999998,"be... | 0.0013 | 0.001392 | [
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cd-251023-093bb21570a545f799a3b4bf862fd603 | Na4 B3 O6 F1 | Na4 B3 O6 F1 | P1 | 1 | 0.009161 | 2026-02-20 21:03:37 | 1,064 | 1.497632 | 1.522433 | 1.443364 | 0.024801 | 0.079068 | 0.054268 | 0.079068 | -88.000241 | 0.001102 | 0.001149 | 0.000831 | -87.773178 | 0.018302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.476978278629163, -0.0143674343440933, 0.1704762082205937], [0.0946098412801571, 5.9892803317463965, 0.5663050229328288], [0.0081465895161736, 0.1453883911259263, 7.316048957365674]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.503438840560425,0.0,0.17438451276541894],[0.1182913271662202,6.089701661244951,0.47516287757066017],[0.0,0.0,7.70953302]],"pbc":[true,true,true],"a":4.50681388,"b":6.10935667,"c":7.70953302,"alpha":85.53924385999998,"beta":87... | 0.001028 | 0.001149 | [
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cd-251116-7070ef414b2846e5989e0bbda99750fc | Pb1 I2 O6 | Pb1 I2 O6 | P-3 | 147 | 0.002826 | 2026-02-20 20:37:58 | 1,064 | 2.481509 | 2.481327 | 2.087231 | 0.000181 | 0.394097 | 0.394278 | 0.394278 | -41.482435 | 0.009228 | 0.009229 | 0.005677 | -41.582329 | 0.012162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.086508217337792, -0.0042439492975622, -0.0018461864714316], [-3.038457577927842, 5.27213627857234, 0.0022822761744843], [0.0007682268486224, -0.001231630610284, 4.806060508059015]], "pbc": [true, true, true], "a": 6.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.09547435691161,0.0,-0.002864539492338584],[-3.0392563301581625,5.272309997360918,0.004174346413215889],[0.0,0.0,4.97741309]],"pbc":[true,true,true],"a":6.095475030000001,"b":6.08558536,"c":4.97741309,"alpha":89.96069853,"beta... | 0.008045 | 0.009229 | [
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cd-251023-bfa6e18d8e374643a324f04913a28caf | Na3 C1 O3 F2 | Na6 C2 O6 F4 | Cm | 8 | 0.008772 | 2026-02-20 20:32:58 | 1,064 | 2.265277 | 2.306531 | 1.565925 | 0.041254 | 0.740607 | 0.699352 | 0.740607 | -49.219558 | 0.398847 | 0.468387 | 0.113224 | -49.165062 | 0.034334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.270146603362064, -0.0107691434180389, -1.7623809820644478], [-0.8000962502487989, 4.192046804840336, -1.7718046867433894], [-0.0546481734310122, -0.0776262947865537, 6.248305513457524]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.314679507570661,0.0,-1.7991006225301895],[-0.7947606161714165,4.216951361643765,-1.800948480696873],[0.0,0.0,6.51319112]],"pbc":[true,true,true],"a":4.674743019999999,"b":4.65378756,"c":6.51319112,"alpha":112.7670603,"beta":1... | 0.32682 | 0.468387 | [
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-0.0... | 8 | 8 | 0.801824 | 0.256505 | 0.886821 | 0.270948 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-535da706f499412fa79f5baea9933f46 | K2 N2 O5 | K2 N2 O5 | Pm | 6 | 0.001696 | 2026-02-20 20:33:03 | 1,064 | 1.457018 | 1.792684 | 1.570956 | 0.335666 | 0.221727 | 0.113938 | 0.335666 | -52.257772 | 0.001201 | 0.003877 | 0.001941 | -52.369289 | 0.011767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.132039917637097, 3.60281070479e-05, -0.9058447918912799], [-0.0029258850758563, 5.6505743578373675, -0.0027749468760804], [-0.2133883260825531, 0.0016450731963482, 6.775506937750785]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2935089696557736,0.0,-0.7804170758859829],[-0.0035807931607015927,5.615161860629736,-0.0043275935297958385],[0.0,0.0,6.84740354]],"pbc":[true,true,true],"a":4.36385954,"b":5.61516467,"c":6.84740354,"alpha":90.04415772,"beta":... | 0.00234 | 0.003877 | [
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cd-251023-ae69bb6d36094ea39c1ced6116a1a95f | K2 Rb3 F4 | K4 Rb6 F8 | Cmmm | 65 | 0.008692 | 2026-02-20 20:29:29 | 1,064 | 1.459718 | 2.06472 | 2.491278 | 0.605002 | 0.426558 | 1.03156 | 1.03156 | -32.918988 | 0.008769 | 0.205597 | 0.316805 | -33.439461 | 0.012208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.236786811154454, 0.0019029287385868, -0.0006468646173297], [-0.0023096762131293, 5.42719196127883, 1.400383781825083], [0.0004429609991256, 0.0079557411070449, 11.1836961031706]], "pbc": [true, true, true], "a": 4.236... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.379287396083331,0.0,-0.0008046146171034263],[-0.0048690635455842105,5.405822658990884,1.3947667530706311],[0.0,0.0,11.16955171]],"pbc":[true,true,true],"a":4.37928747,"b":5.58285918,"c":11.16955171,"alpha":75.53253624,"beta":... | 0.177057 | 0.316805 | [
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-0... | 8 | 8 | 0.893988 | 0.45945 | 0.867445 | 0.43232 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251109-53c488846f79436680c694228dc23ac8 | Au1 I2 O6 | Au1 I2 O6 | P1 | 1 | 0.003605 | 2026-02-20 20:54:32 | 1,064 | 2.263927 | 2.684729 | 2.575532 | 0.420802 | 0.109196 | 0.311606 | 0.420802 | -37.289248 | 0.01906 | 0.038309 | 0.023781 | -37.583759 | 0.023432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691969175477817, -0.0470897534589738, -0.1373558142364469], [-0.3745035076756037, 5.255527406371792, -0.6890345938299093], [-0.1969441023165482, -0.0574029759772915, 6.59549062131762]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.950828461689205,0.0,0.012145706409668666],[-0.3644911450699372,5.262981951674211,-0.6604112338639536],[0.0,0.0,6.65253338]],"pbc":[true,true,true],"a":4.9508433599999995,"b":5.31676366,"c":6.65253338,"alpha":97.13531056000001... | 0.02705 | 0.038309 | [
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-0.0965301... | 7 | 7 | 0.324955 | 0.006021 | 0.339751 | 0.010622 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-4ea5695c82354c8e8e1397570c9a4bc1 | Rb3 P1 O4 F1 | Rb3 P1 O4 F1 | P-43m | 215 | 0.004708 | 2026-02-20 20:41:48 | 1,064 | 1.70877 | 1.73131 | 1.708086 | 0.02254 | 0.023224 | 0.000684 | 0.023224 | -49.071155 | 0.060775 | 0.056864 | 0.061297 | -49.353516 | 0.006101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.723603877599898, 0.0028505272140063, -0.0026158973300432], [-0.0065052715497363, 5.716780239405769, -0.0073583306217007], [-0.0006682895448752, 0.0052450433800093, 5.721579687181854]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.8138224328926,0.0,-0.001979839700003015],[-0.009506978868698723,5.813036726622526,-0.012807637783513195],[0.0,0.0,5.8146285]],"pbc":[true,true,true],"a":5.813822769999999,"b":5.81305861,"c":5.8146285,"alpha":90.12623719,"beta... | 0.059645 | 0.061297 | [
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-0.14... | 8 | 8 | 0.18009 | 0.141864 | 0.184619 | 0.14961 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-99b5e599b99441f08170e0ce5a664ff3 | Na2 B2 O3 F2 | Na2 B2 O3 F2 | P1 | 1 | 0.009693 | 2026-02-20 21:07:11 | 1,064 | 1.508012 | 1.508476 | 1.492381 | 0.000464 | 0.016095 | 0.015631 | 0.016095 | -56.949662 | 0.000763 | 0.000762 | 0.00067 | -56.943195 | 0.023203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.281058215450783, 0.0078579446384356, -1.200105390528247], [-0.0934370803682312, 4.313955835702523, 0.1303784811669009], [0.0260598133808719, -0.0158256348824531, 5.562928280605639]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3689470644081325,0.0,-1.2600487303689158],[-0.10048776303540234,4.3305347935708784,0.14766080538202528],[0.0,0.0,5.74791243]],"pbc":[true,true,true],"a":4.54702334,"b":4.334216549999999,"c":5.74791243,"alpha":88.04763368,"bet... | 0.000732 | 0.000763 | [
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-0.11060... | 4 | 4 | 0.007813 | 0.001623 | 0.012916 | 0.005042 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251109-328c5de3b67f48b491f2de741862c5a9 | Na1 N2 O5 F1 | Na1 N2 O5 F1 | P1 | 1 | 0.003268 | 2026-02-20 20:46:51 | 1,064 | 1.816099 | 1.439098 | 1.740781 | 0.377001 | 0.301683 | 0.075318 | 0.377001 | -51.022417 | 0.004047 | 0.001563 | 0.004366 | -51.139088 | 0.033239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.934953818522886, -0.0344268750142218, -0.5277540628759841], [-0.2109686651181592, 3.68969914705517, -1.0243897066349823], [-0.06918730114327, 0.0075099031577711, 7.138597269429954]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.993252770832143,0.0,-0.5029758564473531],[-0.19771496778600828,3.85835239832619,-1.076168490151074],[0.0,0.0,7.45823831]],"pbc":[true,true,true],"a":5.01852149,"b":4.010500350000001,"c":7.45823831,"alpha":105.56537498,"beta":... | 0.003325 | 0.004366 | [
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cd-251023-b0e5bc56d23d4e058a8f340a07a2a1de | Na2 Ca1 C1 O3 F2 | Na2 Ca1 C1 O3 F2 | P1 | 1 | 0.003514 | 2026-02-20 21:20:49 | 1,064 | 1.475263 | 1.575659 | 1.581645 | 0.100396 | 0.005986 | 0.106382 | 0.106382 | -54.392903 | 0.000678 | 0.001142 | 0.00117 | -54.465004 | 0.02288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.549244337828376, -0.0289829614861367, -0.0899053421700734], [-0.5711159744277288, 5.201939952729772, -2.752862312855312], [-0.0354643233277458, 0.0088396245617619, 6.406277188121948]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.624852485196269,0.0,-0.07095008481179196],[-0.5557986918158089,5.288407003336496,-2.7951148935931536],[0.0,0.0,6.48016708]],"pbc":[true,true,true],"a":3.62554678,"b":6.00739778,"c":6.48016708,"alpha":117.72826767999999,"beta"... | 0.000997 | 0.00117 | [
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cd-251023-9c2fa4715585427584d74090ccc3ad9d | K2 Na1 N1 O5 | K2 Na1 N1 O5 | Pm | 6 | 0.002909 | 2026-02-20 21:48:29 | 1,064 | 1.482868 | 1.330169 | 1.548772 | 0.152699 | 0.218603 | 0.065905 | 0.218603 | -45.498535 | 0.04579 | 0.032402 | 0.045778 | -45.741219 | 0.010218 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.208088788937377, -0.00325610839471, 0.0034062219823766], [0.0171276642142081, 4.527327051333383, -0.9313544623289413], [-0.0123591246669526, 0.0887398102758031, 6.441591013366703]], "pbc": [true, true, true], "a": 5.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.232809430592855,0.0,0.013435997108442763],[0.01832140228301954,4.634122257042997,-1.0030803437719555],[0.0,0.0,6.4984625]],"pbc":[true,true,true],"a":5.23282668,"b":4.74147603,"c":6.4984625,"alpha":102.21346243,"beta":89.8528... | 0.041323 | 0.04579 | [
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cd-251124-b699210f4efb48c8a0c0720e3deab5eb | Na1 Li1 N6 | Na1 Li1 N6 | P1 | 1 | 0.001083 | 2026-02-21 03:40:50 | 1,064 | 4.062684 | 3.326155 | 3.266835 | 0.736529 | 0.05932 | 0.795849 | 0.795849 | 291.14642 | 2.159028 | 1.171157 | 1.493892 | -54.175587 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.424349090362156, 0.6235211788627479, -2.1682142579355195], [-0.7795520353059561, 4.929881151176808, 2.905625700723705], [-0.1976469384875457, -0.1431291278301896, 7.8172699983864655]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.014583604334994,0.0,-1.7496368348411253],[-1.1920492290002367,4.9625322218624035,1.9086846544336098],[0.0,0.0,7.05945767]],"pbc":[true,true,true],"a":3.48553344,"b":5.44892508,"c":7.05945767,"alpha":69.49516297000001,"beta":1... | 1.608026 | 2.159028 | [
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1... | 8 | 6 | 0.987512 | 0.047093 | 0.292832 | 1.893159 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-9ef17102f1424b9db5fad1cc6c28167e | K2 Na2 O4 | K2 Na2 O4 | Pmmn | 59 | 0.000904 | 2026-02-21 01:54:45 | 1,064 | 1.574866 | 1.775867 | 1.587546 | 0.201001 | 0.188321 | 0.01268 | 0.201001 | -33.166103 | 0.001905 | 0.002112 | 0.001575 | -33.178604 | 0.007507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.848691214724235, -0.0004187038974363, -0.001328285119954], [0.0003895152978696, 4.798654567867171, 0.0030155299353577], [0.0001402333162395, -0.004039920933784, 6.456942956459563]], "pbc": [true, true, true], "a": 3.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.902253329044388,0.0,-0.0014271054201793908],[0.000934028495273305,4.911243544410364,0.006130940771947952],[0.0,0.0,6.52673258]],"pbc":[true,true,true],"a":3.90225359,"b":4.91124746,"c":6.52673258,"alpha":89.92847497,"beta":90... | 0.001864 | 0.002112 | [
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cd-251023-e409a58fa3414b4099ab708afd4caafe | Sr1 N6 | Sr1 N6 | P1 | 1 | 0.006297 | 2026-02-21 03:34:06 | 1,064 | 2.084029 | 1.805245 | 1.979198 | 0.278785 | 0.173953 | 0.104832 | 0.278785 | -41.779117 | 0.678733 | 0.665062 | 0.272257 | -52.782394 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.855169020315172, -0.1806977733403332, -0.1047443739715082], [-3.5456978769158436, 4.243396486011197, -3.0211850676068157], [-0.2901864282602655, -0.2614832112672649, 5.263622923238909]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.589652314588353,0.0,0.003394673405232112],[-2.287918815058366,5.36749392721859,-2.6299146075973723],[0.0,0.0,4.59343505]],"pbc":[true,true,true],"a":4.589653570000001,"b":6.40007925,"c":4.59343505,"alpha":114.26258237,"beta":... | 0.538684 | 0.678733 | [
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cd-251116-8e221d775ee54e7c8b67b56dd524022f | Na1 C2 O5 | Na1 C2 O5 | P1 | 1 | 0.009803 | 2026-02-21 05:47:57 | 1,064 | 2.002955 | 2.607207 | 2.483964 | 0.604252 | 0.123242 | 0.481009 | 0.604252 | -40.724066 | 1.683487 | 1.425913 | 0.857601 | -55.015839 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6085645627556406, 0.3256757682476848, 0.0960847906969751], [0.719660188223141, 4.212756761491461, -2.487288200622549], [-0.5089846853023453, -0.423940811024377, 7.39136810218254]], "pbc": [true, true, true], "a": 3.62... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.624946551655205,0.0,0.37124036753234685],[0.10513780129789922,4.5482508915275455,-2.4534167163016494],[0.0,0.0,7.91158923]],"pbc":[true,true,true],"a":3.64390682,"b":5.16883872,"c":7.91158923,"alpha":118.33690931,"beta":84.15... | 1.322334 | 1.683487 | [
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cd-251023-2fbfc3726fbe4073ab04031f4f1a27e6 | K1 P2 O5 F1 | K2 P4 O10 F2 | Cm | 8 | 0.008274 | 2026-02-20 22:03:28 | 1,064 | 1.612173 | 1.634167 | 1.627698 | 0.021994 | 0.006469 | 0.015525 | 0.021994 | -57.766243 | 0.000868 | 0.00104 | 0.000952 | -57.972153 | 0.018036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9820727428925675, 0.0448287866510364, -0.4950315900287351], [-0.3066437483755294, 4.620968139099921, -2.3361606743850083], [-0.0173041452273287, -0.0530399887418739, 5.661135870882797]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.993331921104517,0.0,-0.49604678485355824],[-0.3523309480417704,4.638611099613084,-2.3719448221225776],[0.0,0.0,5.85084747]],"pbc":[true,true,true],"a":5.01791053,"b":5.22177865,"c":5.85084747,"alpha":117.0160955,"beta":95.673... | 0.000954 | 0.00104 | [
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cd-251023-7e711067a81c4cf99482b291a5ea4632 | Rb2 C1 N4 O1 | Rb2 C1 N4 O1 | Pm | 6 | 0.005674 | 2026-02-21 05:33:18 | 1,064 | 1.988181 | 2.606495 | 1.920737 | 0.618314 | 0.685759 | 0.067444 | 0.685759 | -35.716666 | 0.079771 | 0.876023 | 0.10876 | -53.980675 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.146167663226941, -0.0047141918385998, -0.0042619666696417], [0.0282944213299626, 4.458443584117863, 2.7826231024488535], [0.0178061285703939, 0.3865352157746413, 8.313748893229135]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.515744518502162,0.0,0.0008579317188918493],[0.001175042398931488,5.772605356720906,2.183145288300843],[0.0,0.0,7.35043462]],"pbc":[true,true,true],"a":4.5157446,"b":6.17163652,"c":7.35043462,"alpha":69.2838518,"beta":89.98911... | 0.354852 | 0.876023 | [
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cd-251023-e9fe97e7c3514e568a6421689d9a108f | K3 Rb1 O4 | K6 Rb2 O8 | Cm | 8 | 0.006804 | 2026-02-21 02:03:42 | 1,064 | 1.739168 | 1.766892 | 1.669493 | 0.027724 | 0.097399 | 0.069676 | 0.097399 | -31.759618 | 0.002415 | 0.002519 | 0.002366 | -32.055817 | 0.028007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.607880574599296, -0.050890471188707, 0.1521282741925382], [-0.7939293620452554, 4.540158095230452, -0.1490439936067674], [0.0250331424772971, -0.0254806779633911, 7.110508944258824]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6636169980408955,0.0,0.138677423579266],[-0.7527697699127649,4.600476079338827,-0.13280120273296164],[0.0,0.0,7.24857933]],"pbc":[true,true,true],"a":4.6656784,"b":4.66354786,"c":7.24857933,"alpha":91.63179995,"beta":88.29675... | 0.002433 | 0.002519 | [
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cd-251023-ba2592d170bd4c03971f4c7d5d448db3 | Cs4 F4 | Cs4 F4 | Fm-3m | 225 | 0.00001 | 2026-02-21 05:26:40 | 1,064 | 1.586096 | 1.586096 | 1.586065 | 0 | 0.000032 | 0.000032 | 0.000032 | -31.780561 | 0.000883 | 0.000883 | 0.000883 | -32.109367 | 0.000013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.076385516562526, 0.0006213480917305, -0.0069383508911295], [-0.0009843160533811, 6.07775539896946, 0.0052159897894228], [0.0010613422872411, -0.0011425009844186, 6.076434390840604]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.119268595486675,0.0,-0.008057264532130903],[-0.0016166301026520032,6.1196814151375225,0.006404542538011397],[0.0,0.0,6.12029855]],"pbc":[true,true,true],"a":6.1192739,"b":6.11968498,"c":6.12029855,"alpha":89.94003722000001,"b... | 0.000883 | 0.000883 | [
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cd-251023-b424a7b0aa1c4609aa6c0b8760d226c3 | K2 N1 O5 | K4 N2 O10 | Cm | 8 | 0.003156 | 2026-02-21 04:10:08 | 1,064 | 1.618877 | 1.793638 | 1.506763 | 0.174761 | 0.286875 | 0.112114 | 0.286875 | -42.612105 | 0.007907 | 0.020907 | 0.02887 | -42.778915 | 0.048972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.489473913211732, -0.01202881261096, -0.0511471634336406], [-2.7258150660579763, 4.967935088122672, 0.0439031243308698], [0.0075650913703122, 0.0361212219753667, 5.298709152491482]], "pbc": [true, true, true], "a": 5.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.5806167549435335,0.0,-0.06199003501681345],[-2.7606164969279545,4.950503129502076,0.015395814518425754],[0.0,0.0,5.57181431]],"pbc":[true,true,true],"a":5.58096104,"b":5.66822033,"c":5.57181431,"alpha":89.84437509,"beta":90.6... | 0.019228 | 0.02887 | [
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cd-251023-0dcb9013ff7a48f79bd7c5e6073bddbb | K2 Rb1 C1 O3 F1 | K2 Rb1 C1 O3 F1 | Pm | 6 | 0.004679 | 2026-02-21 05:19:11 | 1,064 | 1.46966 | 1.582467 | 1.567738 | 0.112807 | 0.014729 | 0.098078 | 0.112807 | -44.600315 | 0.000612 | 0.001232 | 0.001084 | -44.822727 | 0.027285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.177188577497906, -0.094058624042941, 0.0014700965627178], [0.8934787223985077, 6.53842257678899, 0.0142756126120648], [0.0015205673119857, -0.007705591939597, 5.654966873943381]], "pbc": [true, true, true], "a": 4.178... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.264272150158267,0.0,0.0005044864163318509],[1.0648905669094484,6.647365959758275,0.02323531057799501],[0.0,0.0,5.65446082]],"pbc":[true,true,true],"a":4.264272180000001,"b":6.73216206,"c":5.65446082,"alpha":89.80224958000001,... | 0.000976 | 0.001232 | [
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cd-251023-c54e3d013f674b47bba8c9bac3cb9d4a | K1 Na2 P1 O4 | K2 Na4 P2 O8 | I-42m | 121 | 0.00104 | 2026-02-21 05:24:20 | 1,064 | 1.592985 | 1.594522 | 1.595369 | 0.001537 | 0.000846 | 0.002384 | 0.002384 | -46.598804 | 0.000973 | 0.001003 | 0.001003 | -46.443657 | 0.008281 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.737942981768283, 0.0105431116739279, -2.4529277873608804], [-2.988788571466338, 4.3926897985552245, -0.4349645488576613], [0.0034718629632254, -0.00324988286132, 5.334497406665293]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.810573249226067,0.0,-2.4940290722678675],[-3.0418233070584426,4.466759764565503,-0.4370256249603669],[0.0,0.0,5.41710471]],"pbc":[true,true,true],"a":5.4186526,"b":5.42177307,"c":5.41710471,"alpha":94.62338022999998,"beta":11... | 0.000993 | 0.001003 | [
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cd-251023-ff331fbaa05f41c498203437bb9cd621 | Cs1 K1 N2 O4 | Cs1 K1 N2 O4 | P1 | 1 | 0.00103 | 2026-02-21 03:53:11 | 1,064 | 1.578102 | 1.707047 | 1.523353 | 0.128946 | 0.183695 | 0.054749 | 0.183695 | -45.851248 | 0.002091 | 0.003222 | 0.001805 | -45.976925 | 0.045121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.864249145895508, -0.0030971977166125, -1.9810585836382277], [-0.4911191827172871, 5.635990544800943, -0.2895258143682922], [0.2598435299173055, 0.2501717123798391, 7.8193431027633205]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9044658116437394,0.0,-2.202518716478307],[-0.5638106666854276,5.647007125556652,-0.46595180153552435],[0.0,0.0,8.1839594]],"pbc":[true,true,true],"a":4.48284976,"b":5.69417975,"c":8.1839594,"alpha":94.69373241,"beta":119.4274... | 0.002373 | 0.003222 | [
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cd-251023-0ea299a3c6054e5b84323c4252a83c95 | K2 P1 O2 F3 | K2 P1 O2 F3 | P1 | 1 | 0.006044 | 2026-02-21 03:55:43 | 1,064 | 1.434608 | 1.464821 | 1.451379 | 0.030213 | 0.013442 | 0.016771 | 0.030213 | -42.875861 | 0.000558 | 0.000683 | 0.00062 | -43.257919 | 0.02361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.150360972212841, -0.0099482649220768, 0.1656934209957379], [-0.4206456159573677, 5.478092587697015, 0.1051896419691157], [0.0054614569696347, -0.0096218790012948, 5.355896463224529]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.206687681122143,0.0,0.1623709156895586],[-0.4150821675016218,5.525187258876807,0.11678374066111233],[0.0,0.0,5.4204505]],"pbc":[true,true,true],"a":5.20921884,"b":5.54198754,"c":5.4204505,"alpha":88.79254316,"beta":88.2138060... | 0.00062 | 0.000683 | [
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cd-251124-dae76e9def9045e789a83534ea5add06 | Rb3 N1 O4 | Rb3 N1 O4 | P1 | 1 | 0.002965 | 2026-02-21 02:43:32 | 1,064 | 1.501282 | 1.457078 | 1.446227 | 0.044204 | 0.010851 | 0.055055 | 0.055055 | -38.51149 | 0.146108 | 0.435289 | 0.445504 | -38.687374 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7701290240123853, 0.2028119695790588, 1.1404609102169072], [-1.9683504279889257, 5.938374608914831, -1.9858833074474653], [-0.0393105187271711, 0.2591168591285152, 7.245388613803032]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.840362284213651,0.0,1.192954638437637],[-2.2894638790072186,6.435514686574191,-2.2829359241709373],[0.0,0.0,7.42874421]],"pbc":[true,true,true],"a":4.02138325,"b":7.202033780000001,"c":7.42874421,"alpha":108.48068177999998,"b... | 0.3423 | 0.445504 | [
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cd-251207-f7b337fb5bb6443189dfc204b08e70a7 | Rb1 C1 O2 F1 | Rb2 C2 O4 F2 | Cm | 8 | 0.003728 | 2026-02-20 22:32:11 | 1,064 | 1.49449 | 1.566174 | 1.504925 | 0.071684 | 0.061249 | 0.010435 | 0.071684 | -31.060772 | 0.000703 | 0.001054 | 0.000797 | -31.13652 | 0.014511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319882711336231, 0.102594420054291, 0.9917229980152057], [-0.8031995997999224, 4.449213514354685, -1.0421503335399354], [-0.12918378582157, 0.1351376591304143, 4.631850634247678]], "pbc": [true, true, true], "a": 4.43... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.411792125697856,0.0,1.1523496778951923],[-0.921488866522969,4.532449433687278,-1.239711309700537],[0.0,0.0,4.80884084]],"pbc":[true,true,true],"a":4.55980477,"b":4.788436460000001,"c":4.80884084,"alpha":105.00461760000002,"be... | 0.000851 | 0.001054 | [
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cd-251023-94da80a968744f60b2795990a0abdfaa | K1 Rb2 Na1 F4 | K2 Rb4 Na2 F8 | Amm2 | 38 | 0.006668 | 2026-02-21 05:52:05 | 1,064 | 1.468503 | 1.46243 | 1.461575 | 0.006073 | 0.000855 | 0.006928 | 0.006928 | -32.604172 | 0.000647 | 0.000615 | 0.000616 | -32.993393 | 0.010707 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8011910403404277, 0.0022243577304226, 0.001274113413971], [-0.0029895847997023, 6.32850365211951, -1.2266840647962183], [-0.0011048016546188, 0.0051660089097396, 6.446713139035295]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.833655401446286,0.0,0.001955138493196912],[-0.00697145349373605,6.412871280787963,-1.2495223783574987],[0.0,0.0,6.53973839]],"pbc":[true,true,true],"a":3.8336559,"b":6.533473260000001,"c":6.53973839,"alpha":101.0257026,"beta"... | 0.000626 | 0.000647 | [
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cd-251030-56565fff190a4e93b24828737b5acf97 | K1 Rb1 Tl1 F3 | K1 Rb1 Tl1 F3 | Pm | 6 | 0.007558 | 2026-02-20 23:13:42 | 1,064 | 1.624165 | 1.559521 | 1.565249 | 0.064644 | 0.005728 | 0.058916 | 0.064644 | -23.723071 | 0.003479 | 0.00218 | 0.002172 | -24.085604 | 0.038371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7983946215691797, -0.0003212532069468, 0.0001024028584384], [-0.0006909221052041, 5.9229613976777555, -3.2680999280036813], [0.0004471666244672, -0.0929925666669586, 7.257692565891413]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8625607877825336,0.0,-0.0001308823674908954],[0.000029595168039525956,6.118915279688125,-3.1799154994675614],[0.0,0.0,7.23262539]],"pbc":[true,true,true],"a":3.86256079,"b":6.8958673699999995,"c":7.23262539,"alpha":117.460274... | 0.00261 | 0.003479 | [
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cd-251023-1d934fc3a62545569c2e48eee88c93b9 | Rb2 F3 | Rb4 F6 | C2/m | 12 | 0.006528 | 2026-02-20 22:16:28 | 1,064 | 2.013711 | 2.53073 | 2.493257 | 0.517019 | 0.037473 | 0.479546 | 0.517019 | -18.093039 | 1.768426 | 2.629143 | 2.477182 | -18.388031 | 0.02927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.30214501224658, -0.0133781852980125, 1.2307266942579653], [-0.511824510904664, 5.717662297677975, -0.681475656720396], [0.016386277470278, -0.012744295456879, 4.473427867497292]], "pbc": [true, true, true], "a": 4.474... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3270891120030495,0.0,1.219249811549527],[-0.4998702532035374,5.786497449904007,-0.6660272791158944],[0.0,0.0,4.48944486]],"pbc":[true,true,true],"a":4.49558342,"b":5.846111129999999,"c":4.48944486,"alpha":96.54171405,"beta":7... | 2.291584 | 2.629143 | [
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cd-251023-55fd16bd624d49c8b06dfbee0c758ecb | B2 O2 F2 | B4 O4 F4 | Cc | 9 | -0.002038 | 2026-02-20 23:06:18 | 1,064 | 1.548677 | 1.430594 | 1.448275 | 0.118083 | 0.017681 | 0.100402 | 0.118083 | -42.294642 | 0.000936 | 0.000454 | 0.000518 | -42.449223 | 0.03968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316015225374933, -0.1361379258456864, 0.7873072603574347], [-0.8798988236285278, 4.161197971545553, 0.2529729882117878], [0.1712741619907698, -0.0339927240068514, 4.271479603771809]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.350366352254748,0.0,0.6659980777800474],[-0.7768388477110352,4.462926723845272,0.3401831135130709],[0.0,0.0,4.60236915]],"pbc":[true,true,true],"a":4.40104997,"b":4.542787479999999,"c":4.60236915,"alpha":85.7054299,"beta":81.... | 0.000636 | 0.000936 | [
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cd-251023-a48e2db7d73e4f91bcbe621438960565 | Cs1 Sr1 P1 O4 | Cs2 Sr2 P2 O8 | I-4 | 82 | 0.007399 | 2026-02-21 01:22:59 | 1,064 | 1.585213 | 1.576738 | 1.585466 | 0.008476 | 0.008728 | 0.000252 | 0.008728 | -45.748632 | 0.001135 | 0.001078 | 0.001135 | -45.782333 | 0.003533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.185844395838359, -0.000115060400182, 0.0116718509270691], [-3.087175093693661, 4.359679148704595, -3.079674967398237], [-0.0116603622331715, -0.0009415743511807, 6.185885807262842]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.193728826544204,0.0,0.023347224279772944],[-3.096831710510757,4.363594741900595,-3.0851985339179895],[0.0,0.0,6.18658745]],"pbc":[true,true,true],"a":6.19377283,"b":6.17655047,"c":6.18658745,"alpha":119.96704971000001,"beta":... | 0.001116 | 0.001135 | [
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cd-251023-c11b9e89ce56493088dd73624dc745a8 | Rb4 F4 | Rb4 F4 | Fm-3m | 225 | 0.000011 | 2026-02-21 05:37:16 | 1,064 | 1.484554 | 1.484588 | 1.484554 | 0.000034 | 0.000034 | 0 | 0.000034 | -32.264301 | 0.000606 | 0.000606 | 0.000606 | -32.68335 | 0.000418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.699687561134447, 0.0006662134887187, -0.0005821003580995], [-0.0005249302768136, 5.701466518866052, 0.0011289528070293], [0.0004265661836609, -0.0005926065004401, 5.703540806197028]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.761170299984176,0.0,-0.0010184267252049612],[-0.0012039480146365147,5.75593875162704,0.001738220718809645],[0.0,0.0,5.75941133]],"pbc":[true,true,true],"a":5.76117039,"b":5.75593914,"c":5.75941133,"alpha":89.9826974,"beta":90... | 0.000606 | 0.000606 | [
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cd-251030-713348fb79ff4def8677203068b4e9b4 | K1 Na1 N2 O4 | K1 Na1 N2 O4 | P1 | 1 | 0.003548 | 2026-02-21 05:52:00 | 1,064 | 1.668417 | 1.60935 | 1.640491 | 0.059067 | 0.031141 | 0.027926 | 0.059067 | -46.059151 | 0.003866 | 0.002703 | 0.0032 | -46.134003 | 0.060632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.308167758400011, 0.0111215049404452, 2.448810158730695], [0.6670135413553566, 4.622654746024346, -0.380090039112589], [-0.1329329875245154, -0.0583966228730265, 4.287643270125067]], "pbc": [true, true, true], "a": 6.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.5923914243390875,0.0,2.8237840926936064],[0.6472778551864947,4.465020229562437,-0.3253038470001225],[0.0,0.0,4.58448088]],"pbc":[true,true,true],"a":7.171707,"b":4.52340545,"c":4.58448088,"alpha":94.12402585,"beta":66.8126189... | 0.003256 | 0.003866 | [
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cd-251023-47898fb360c340fbb1f2b23db0204a06 | Rb1 Na1 N2 O4 | Rb2 Na2 N4 O8 | Amm2 | 38 | 0.003344 | 2026-02-21 01:54:08 | 1,064 | 1.457225 | 1.831726 | 1.457466 | 0.3745 | 0.37426 | 0.00024 | 0.3745 | -45.917596 | 0.00247 | 0.004395 | 0.00247 | -45.988441 | 0.024707 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.227614739433598, 0.0008716708830705, -0.0206687657708495], [-0.0080041680051698, 5.510815097763768, 0.001315998773087], [0.052654848410753, 0.0017404828615695, 5.2272260252003875]], "pbc": [true, true, true], "a": 5.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.288808414790052,0.0,-0.0742207925410195],[-0.009039755741302617,5.652872648309218,-0.0005183026888438992],[0.0,0.0,5.30249579]],"pbc":[true,true,true],"a":5.28932918,"b":5.6528799,"c":5.30249579,"alpha":90.00525335,"beta":90.... | 0.003112 | 0.004395 | [
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cd-251104-4663ebbf26ca48ad83cdd99cc4cc5b50 | Rb3 N3 F2 | Rb3 N3 F2 | P1 | 1 | 0.007658 | 2026-02-21 06:10:54 | 1,064 | 1.554961 | 1.459075 | 1.768759 | 0.095885 | 0.309684 | 0.213799 | 0.309684 | -42.182253 | 0.001511 | 0.000685 | 0.003166 | -42.397083 | 0.01836 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9763297710198127, 0.0002447416344612, -0.4003629498335234], [-0.0059762877327446, 3.942100960893466, -0.0272992448762178], [0.0618392703010467, -0.0190381360063226, 12.14149959905443]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.031290334379216,0.0,-0.4220302490515966],[-0.0055244853858673875,3.951698803829458,-0.02111002441858694],[0.0,0.0,12.17527019]],"pbc":[true,true,true],"a":4.05332102,"b":3.95175905,"c":12.17527019,"alpha":90.30607156000002,"b... | 0.001788 | 0.003166 | [
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cd-251023-334d58886b69495485936e85b60b629b | K1 Na1 P1 O2 F3 | K1 Na1 P1 O2 F3 | P1 | 1 | 0.008812 | 2026-02-21 02:15:23 | 1,064 | 1.465333 | 1.506586 | 1.495259 | 0.041253 | 0.011326 | 0.029926 | 0.041253 | -43.056778 | 0.000614 | 0.000763 | 0.000702 | -43.293724 | 0.042322 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.450309754116708, -0.0072395222566349, 0.0343033752349757], [0.0783116447764938, 5.157637092614697, -2.7702798147614947], [0.0012282369830178, -0.0417501547928785, 5.207832406029252]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.53136781970944,0.0,0.0334283284141914],[0.08867641617441938,5.261470568266489,-2.7384505707128577],[0.0,0.0,5.22663802]],"pbc":[true,true,true],"a":4.531491119999999,"b":5.932119990000001,"c":5.22663802,"alpha":117.4924040799... | 0.000693 | 0.000763 | [
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cd-251023-c36a950ec7ee41a7b26cbbc227b70519 | Na1 Y1 F4 | Na1 Y1 F4 | P4/mmm | 123 | 0.000523 | 2026-02-20 22:29:59 | 1,064 | 1.532775 | 1.532808 | 1.514926 | 0.000033 | 0.017882 | 0.01785 | 0.017882 | -37.25184 | 0.000685 | 0.000685 | 0.000627 | -37.394642 | 0.006567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.802994266349491, 4.84386918179e-05, -0.0118105581695998], [-7.60373106316e-05, 3.8048325660069198, -0.018928808321176], [0.0040907427056325, 0.0044028625687562, 5.490061811327031]], "pbc": [true, true, true], "a": 3.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8349942353275033,0.0,-0.014889571527757007],[-0.00012072316602795072,3.840255850076278,-0.02236218227643963],[0.0,0.0,5.58899631]],"pbc":[true,true,true],"a":3.83502314,"b":3.8403209599999997,"c":5.58899631,"alpha":90.3336351... | 0.000666 | 0.000685 | [
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cd-251027-c3d7bb80da4d4d1b8e9315290149369e | Rb2 N5 F1 | Rb2 N5 F1 | P1 | 1 | 0.00887 | 2026-02-21 05:52:15 | 1,064 | 1.558528 | 1.623864 | 1.937032 | 0.065337 | 0.313168 | 0.378505 | 0.378505 | -47.228266 | 0.002855 | 0.005912 | 0.017165 | -50.789276 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.01112076489086, 0.0994479642755394, 0.1659678869141219], [0.0558214701287481, 4.067632946243638, -3.74752167138926], [0.2359877970923617, 0.0123473921733444, 10.145538527896177]], "pbc": [true, true, true], "a": 4.015... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8772468495839307,0.0,-0.00005680145184298795],[0.007097084073607825,5.812130283386072,-3.048904973552817],[0.0,0.0,8.70084866]],"pbc":[true,true,true],"a":3.8772468499999997,"b":6.563286550000001,"c":8.70084866,"alpha":117.68... | 0.008644 | 0.017165 | [
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cd-251023-e599f1054d854f43be4018cfe5e11924 | K1 Rb2 P1 O4 | K1 Rb2 P1 O4 | P2 | 3 | 0.008459 | 2026-02-21 02:11:04 | 1,064 | 1.452584 | 1.464548 | 1.46407 | 0.011964 | 0.000478 | 0.011486 | 0.011964 | -44.913321 | 0.001067 | 0.001161 | 0.001127 | -45.082146 | 0.009798 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.444750763015201, 0.0418539907022649, -0.064405710718912], [-0.0660584141111754, 5.610812337044853, -2.8268701677336616], [0.0221055612051773, 0.0469242808937258, 6.3558729250349915]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.422559604709036,0.0,-0.08712846177356519],[-0.09294187041899656,5.629966070670645,-2.8833131957002993],[0.0,0.0,6.38983968]],"pbc":[true,true,true],"a":6.423150569999999,"b":6.32602965,"c":6.38983968,"alpha":117.11549227,"bet... | 0.001118 | 0.001161 | [
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cd-251023-e19c3bbbfb804ffda519390ce9b6b096 | Cs1 B1 F4 | Cs1 B1 F4 | P3m1 | 156 | 0.003892 | 2026-02-20 22:38:47 | 1,064 | 1.367699 | 1.366053 | 1.365797 | 0.001646 | 0.000256 | 0.001902 | 0.001902 | -32.836211 | 0.000366 | 0.000366 | 0.000366 | -33.083492 | 0.004148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.953396193888406, -0.0020311919437283, -0.0394523014340574], [0.0116632153327719, 4.843694059301342, -2.8359390852216246], [0.0055603910238594, 0.0041925170828667, 5.568888394149999]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.947451317610286,0.0,-0.04471164996362558],[0.016452847040535873,4.904715407269296,-2.8625260499317835],[0.0,0.0,5.61382082]],"pbc":[true,true,true],"a":4.94765335,"b":5.67895759,"c":5.61382082,"alpha":120.26886414000002,"beta... | 0.000366 | 0.000366 | [
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cd-251023-d8c57eeff3a046efac74ee3fd6d7d4bf | K3 C1 O3 F1 | K9 C3 O9 F3 | R3m | 160 | 0.004112 | 2026-02-21 05:41:56 | 1,064 | 1.558525 | 1.56 | 1.55631 | 0.001475 | 0.00369 | 0.002215 | 0.00369 | -44.853912 | 0.000995 | 0.001026 | 0.000996 | -45.095619 | 0.043135 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.167814843063465, 0.1979066781238871, -0.0709573111938129], [0.0744089846254733, 5.1717726281116825, 0.0735244912188331], [-0.207052747548864, 0.1978095089527146, 5.163374104943413]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.274875762517024,0.0,0.13891067584882444],[-0.12586517933335484,5.272252091125854,-0.13186001946208636],[0.0,0.0,5.27496461]],"pbc":[true,true,true],"a":5.27670451,"b":5.27540247,"c":5.27496461,"alpha":91.43227167000002,"beta"... | 0.001005 | 0.001026 | [
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... | 8 | 8 | 0.070348 | 0.012627 | 0.07168 | -0.000011 | crystal-diffusers | test_08-25_11-04/epoch=194-step=3120.ckpt |
cd-251023-421f18ce81404fe789dc9c64e6c7b7e2 | Rb2 C1 O3 | Rb2 C1 O3 | Pm | 6 | 0.008189 | 2026-02-20 22:40:17 | 1,064 | 1.478073 | 1.597561 | 1.594773 | 0.119488 | 0.002788 | 0.1167 | 0.119488 | -36.122758 | 0.00071 | 0.00144 | 0.001474 | -36.15818 | 0.042827 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.849446569588736, 0.0022604357412102, -0.0014202967023577], [-0.0213871667618915, 5.929223691976417, 0.2776304578767496], [-0.0055003054150614, 0.0802065657523373, 5.715508547065723]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.931748151894637,0.0,0.0023429787511552755],[-0.02521611580300511,5.9788972331751085,0.20246268636591092],[0.0,0.0,5.90993453]],"pbc":[true,true,true],"a":3.93174885,"b":5.98237738,"c":5.90993453,"alpha":88.06055816,"beta":89.... | 0.001208 | 0.001474 | [
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cd-251116-d01629c534b64eeba01f298374c1a8bc | Cs2 S1 O4 | Cs4 S2 O8 | Imm2 | 44 | 0.003052 | 2026-02-21 02:00:55 | 1,064 | 1.568024 | 1.570828 | 1.569459 | 0.002804 | 0.001369 | 0.001434 | 0.002804 | -38.614455 | 0.000893 | 0.000923 | 0.000924 | -38.655022 | 0.005519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.348445366060939, 0.0107314099916687, 2.902497974847928], [1.7949389744172615, 5.302802296832535, 3.027449622232176], [-0.0009450150019752, 0.0627920550469104, 6.369421304318338]], "pbc": [true, true, true], "a": 6.085... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.3705308776438505,0.0,2.9135780116179366],[1.8204427311517526,5.321222261855841,2.985992122391714],[0.0,0.0,6.39186285]],"pbc":[true,true,true],"a":6.10995407,"b":6.36754011,"c":6.39186285,"alpha":62.03451015,"beta":61.5196330... | 0.000913 | 0.000924 | [
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cd-251023-739af31e58c7460cade87825648b6b6e | K1 F1 | K4 F4 | Fm-3m | 225 | 0.000099 | 2026-02-20 22:22:46 | 1,064 | 1.447135 | 1.447135 | 1.44717 | 0 | 0.000035 | 0.000035 | 0.000035 | -8.296575 | 0.000518 | 0.000518 | 0.000518 | -8.432192 | 0.003506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.296404259249133, -0.0024033775904253, 1.9029638341383466], [1.101512953656781, 3.1060306686090193, 1.9034594433772798], [0.0014538050936954, 0.0003609167599333, 3.8066615290958405]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3172909483360353,0.0,1.9146862342017592],[1.1104498400022484,3.119492372992605,1.9157334704547264],[0.0,0.0,3.83264538]],"pbc":[true,true,true],"a":3.8302013800000005,"b":3.82548902,"c":3.83264538,"alpha":59.9482943,"beta":60... | 0.000518 | 0.000518 | [
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cd-251023-c86ee9f8658449b2ab3027eb325a5fd6 | Cs1 Na1 N6 | Cs1 Na1 N6 | Pmm2 | 25 | 0.008063 | 2026-02-21 02:55:38 | 1,064 | 1.525484 | 1.527744 | 2.447829 | 0.00226 | 0.920085 | 0.922345 | 0.922345 | -52.601882 | 0.000852 | 0.000949 | 0.00815 | -52.693527 | 0.016806 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.588775066665371, -0.0067758475676912, 0.0052783251838736], [-0.0173403504134625, 7.514286301096712, -0.1252098918455938], [0.009735897566768, -0.0443376218024945, 5.391004034310282]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.618607741792235,0.0,-0.001197694595857498],[-0.003001208657435298,7.596490527017203,-0.06337337551614237],[0.0,0.0,5.40849938]],"pbc":[true,true,true],"a":3.61860794,"b":7.596755460000001,"c":5.40849938,"alpha":90.4779763,"be... | 0.003317 | 0.00815 | [
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0.028837... | 8 | 8 | 0.714799 | 0.018158 | 0.714855 | 0.017425 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251207-03ded913c97d48b99ffdf86f5744249c | Li2 N6 | Li2 N6 | P1 | 1 | -0.000096 | 2026-02-21 03:29:33 | 1,064 | 1.928562 | 1.900331 | 1.360566 | 0.028231 | 0.539764 | 0.567995 | 0.567995 | -46.596137 | 2.550735 | 1.38447 | 1.377367 | -55.050888 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3480757448166125, -0.3353842127199759, -0.3203257342496754], [-0.2815818600045705, 3.373397462643016, -2.4521858294778114], [-0.3487081468081145, -0.0390346217065045, 5.863794412591563]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.292149072881566,0.0,0.005435489464781528],[0.02697130540216105,4.847543054446051,-2.0028914028173572],[0.0,0.0,5.74367559]],"pbc":[true,true,true],"a":3.2921535600000005,"b":5.24509057,"c":5.74367559,"alpha":112.4489562299999... | 1.770857 | 2.550735 | [
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-0.06037... | 8 | 6 | 1.052771 | 0.057051 | 0.558603 | 1.304975 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=909-step=35490.ckpt |
cd-251027-f7c9677ca78844c4b3e25d93bb5dbc49 | Rb2 N6 | Rb3 N9 | R-3m | 166 | 0.000006 | 2026-02-21 04:00:37 | 1,064 | 1.406663 | 2.166942 | 1.406983 | 0.76028 | 0.75996 | 0.00032 | 0.76028 | -53.060366 | 0.000604 | 0.006299 | 0.000604 | -53.089939 | 0.002735 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.47392439066702, -0.0005996293175403, 0.0007324273186782], [-0.006464256079901, 5.49375271991533, -2.605925845243374], [-0.0011231494343965, -0.006806236002924, 7.746499389800927]], "pbc": [true, true, true], "a": 4.47... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.495722866281296,0.0,0.001386232366717411],[-0.006132613637688545,5.5423185490321085,-2.60883528373334],[0.0,0.0,7.76963414]],"pbc":[true,true,true],"a":4.49572308,"b":6.125630909999999,"c":7.76963414,"alpha":115.2069106099999... | 0.002503 | 0.006299 | [
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0.0550... | 8 | 8 | 0.57799 | 0.044787 | 0.576344 | 0.042483 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=744-step=14155.ckpt |
cd-251023-afbfc202a2db4a0d9a9829482126d24b | K3 N1 O5 | K3 N1 O5 | P1 | 1 | 0.003211 | 2026-02-21 06:06:21 | 1,064 | 1.40995 | 1.560516 | 1.366879 | 0.150566 | 0.193637 | 0.043071 | 0.193637 | -45.260236 | 0.029292 | 0.04255 | 0.082816 | -45.479645 | 0.051895 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7921747819982863, 0.1299980217586043, -0.6722999295502382], [-1.791723373257686, 5.444525457886709, -0.0715176912558529], [-0.3164788548356589, -0.0474546801722757, 7.865101876756927]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.009090242924914,0.0,-0.5241364294823686],[-2.081578010774333,5.307057525853676,-0.12466854019299296],[0.0,0.0,8.01991459]],"pbc":[true,true,true],"a":4.04320709,"b":5.70204953,"c":8.01991459,"alpha":91.25280399000002,"beta":9... | 0.051553 | 0.082816 | [
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cd-251023-1df67d2be86943f0bbbef529deda92ea | Na4 C1 O3 F2 | Na8 C2 O6 F4 | Cm | 8 | 0.003125 | 2026-02-21 13:06:54 | 1,064 | 1.381774 | 1.490873 | 1.491979 | 0.109098 | 0.001106 | 0.110205 | 0.110205 | -54.26775 | 0.000543 | 0.001073 | 0.001072 | -54.06974 | 0.011125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.327952335338283, 0.0009354486206784, 0.7161255861696071], [0.3479472365881378, 4.834163467335328, -1.5621626395277648], [-0.0238137929722631, 0.0022948343845914, 8.128442345451289]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4242029778395615,0.0,0.7369307470968123],[0.3519904574567781,4.926812567890199,-1.5860252898919909],[0.0,0.0,8.25071824]],"pbc":[true,true,true],"a":3.5026037399999996,"b":5.187760169999999,"c":8.25071824,"alpha":107.80175577... | 0.000896 | 0.001073 | [
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cd-251023-5776f1d7274948758bbfc188aaed536e | Cs2 Ge2 F6 | Cs2 Ge2 F6 | Pmn2_1 | 31 | 0.002911 | 2026-02-21 20:40:59 | 1,064 | 1.693489 | 1.702676 | 1.681637 | 0.009187 | 0.021039 | 0.011852 | 0.021039 | -46.213248 | 0.002332 | 0.002555 | 0.002141 | -46.844452 | 0.023562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.769305962926212, 0.0075805052227534, 0.001369704916203], [-0.0051743487556, 6.930883631841653, -0.0099514483906594], [0.0047276771974757, 0.0043491303673291, 6.558583262561421]], "pbc": [true, true, true], "a": 4.7693... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8441694332720955,0.0,-0.0020803969614809187],[-0.016328383608607496,6.941266709308181,-0.014751863449459642],[0.0,0.0,6.75670214]],"pbc":[true,true,true],"a":4.84416988,"b":6.941301589999999,"c":6.75670214,"alpha":90.12176681... | 0.002343 | 0.002555 | [
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cd-251023-76d092739dab40289936aeea2208ea60 | La2 Mo1 W1 N6 | La2 Mo1 W1 N6 | Pm | 6 | 0.002422 | 2026-02-21 20:07:22 | 1,064 | 3.010146 | 3.033076 | 2.86831 | 0.022929 | 0.164766 | 0.141836 | 0.164766 | -92.886352 | 0.049815 | 0.025486 | 0.024544 | -92.886414 | 0.057906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8805640840034212, 0.0001334087607861, -3.0684024474e-06], [-0.0001975935055158, 5.3599260721687445, -2.263963750602577], [2.71149634365e-05, -0.0242401132188613, 8.137151733439861]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9090895899820834,0.0,-0.000011835248196014501],[-0.00036814451419285403,5.477299652426786,-2.1904661829084406],[0.0,0.0,7.92946049]],"pbc":[true,true,true],"a":3.90908959,"b":5.8990638,"c":7.92946049,"alpha":111.7973181699999... | 0.033282 | 0.049815 | [
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0.0572373... | 2 | 2 | 0.273667 | 0.101234 | 0.262673 | 0.087261 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b31141e358b849efb7eb4d48a36b33bd | K1 Rb4 F4 | K2 Rb8 F8 | Cm | 8 | 0.00657 | 2026-02-21 07:14:02 | 1,064 | 1.385932 | 1.072663 | 2.038107 | 0.313269 | 0.965444 | 0.652175 | 0.965444 | -32.853861 | 0.002742 | 1.367811 | 0.271257 | -33.349762 | 0.02508 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.941046994601269, 0.0006062093727135, -0.0302075397941662], [-1.9609870472247175, 6.470060423605464, 1.873186192367994], [-0.0123688494627471, -0.0866641621424718, 10.819775843146484]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.011890300419797,0.0,-0.026747053285187315],[-1.9947954116971207,6.4385505353784325,1.9909629253359329],[0.0,0.0,11.23557308]],"pbc":[true,true,true],"a":4.01197946,"b":7.028376419999999,"c":11.23557308,"alpha":73.54423885,"be... | 0.54727 | 1.367811 | [
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cd-251023-996f6ca3be84402a9533633371c38044 | K3 Na1 P1 O4 | K3 Na1 P1 O4 | P1 | 1 | 0.009408 | 2026-02-21 11:46:32 | 1,064 | 1.447789 | 1.949281 | 2.232491 | 0.501493 | 0.28321 | 0.784702 | 0.784702 | -46.456848 | 0.052839 | 1.155118 | 1.376668 | -46.698185 | 0.025863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.458925335688478, 0.0337921187193273, -0.43286185026414], [-0.548894004366991, 5.025950510985732, -5.0770016849806305], [0.0258596432255045, -0.1580923695063152, 8.925008751711324]], "pbc": [true, true, true], "a": 5.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.648693948915364,0.0,-0.4469012686660939],[-0.5775502645012045,5.024703843438345,-4.961263623052537],[0.0,0.0,8.8811465]],"pbc":[true,true,true],"a":5.666344859999999,"b":7.0848676600000005,"c":8.8811465,"alpha":134.44802837,"... | 0.861542 | 1.376668 | [
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cd-251023-07c784cb6e3d47ffadd57b0cd56d7a3e | Ca2 C2 O6 | Ca3 C3 O9 | R32 | 155 | 0.001473 | 2026-02-21 13:56:02 | 1,064 | 1.785134 | 1.748715 | 1.61892 | 0.036419 | 0.129795 | 0.166214 | 0.166214 | -74.539784 | 0.001737 | 0.001573 | 0.000988 | -74.769821 | 0.00368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.970599739652376, 0.0034502988928185, -0.0045490796914451], [-2.487379704704805, 3.8811980515105478, -1.8641451462343999], [0.0037472284911182, -0.0152947353979303, 6.574334128041578]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.986079612582865,0.0,-0.007437725306632186],[-2.496751049003355,3.896861767035706,-1.867185288584818],[0.0,0.0,6.62209114]],"pbc":[true,true,true],"a":4.98608516,"b":4.99055892,"c":6.62209114,"alpha":111.97138713,"beta":90.085... | 0.001432 | 0.001737 | [
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cd-251023-48e1ce607efa473199979de9f99e3b6c | Rb3 Y1 F6 | Rb3 Y1 F6 | Pmm2 | 25 | 0.006483 | 2026-02-21 14:30:25 | 1,064 | 1.4996 | 1.511721 | 1.508509 | 0.012121 | 0.003212 | 0.008909 | 0.012121 | -52.727378 | 0.0006 | 0.000661 | 0.00063 | -53.181969 | 0.007385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.724486214712672, 0.0002861012896109, -0.0006626826091669], [-0.0010113667124199, 7.1555531506418, -0.0043542168959633], [0.0004987176856198, 0.0043907821730665, 7.507056620357555]], "pbc": [true, true, true], "a": 3.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7550809575276567,0.0,-0.0009190677462170723],[-0.0015878147308021296,7.14792277729614,-0.008627234574707713],[0.0,0.0,7.5941133]],"pbc":[true,true,true],"a":3.75508107,"b":7.14792816,"c":7.5941133,"alpha":90.0691535,"beta":90... | 0.00063 | 0.000661 | [
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cd-251023-2cd2dc54f64e429881d4444996717eaf | K2 Na2 P1 O4 F1 | K2 Na2 P1 O4 F1 | P1 | 1 | 0.008514 | 2026-02-21 18:41:16 | 1,064 | 1.520329 | 1.519967 | 1.52758 | 0.000362 | 0.007613 | 0.007251 | 0.007613 | -54.156689 | 0.000921 | 0.000921 | 0.000949 | -54.17374 | 0.054007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.708086120579515, 0.0350478901266101, 0.8025425115733807], [-0.0519976185538593, 5.256871780956118, -2.145544854815898], [0.2455197602416832, -0.1016439279885756, 5.640861730476851]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.773889005617537,0.0,0.5911017108062236],[-0.004167989247388682,5.300992499888266,-2.166594293408273],[0.0,0.0,5.9542745]],"pbc":[true,true,true],"a":5.80406715,"b":5.72666305,"c":5.9542745,"alpha":112.23055684,"beta":84.15471... | 0.00093 | 0.000949 | [
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cd-251023-5656025fa3f74dc793ba45df889f1ee1 | B3 O3 F3 | B3 O3 F3 | P1 | 1 | -0.000484 | 2026-02-21 11:02:17 | 1,064 | 1.408687 | 1.406414 | 1.508277 | 0.002273 | 0.101863 | 0.09959 | 0.101863 | -63.417466 | 0.000497 | 0.000462 | 0.000862 | -63.60294 | 0.033002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.41239764465751, 0.0324974883318068, -0.1961390070919883], [-0.6983927267843844, 4.3364983344582955, -0.9698900485792368], [0.0361218047503543, -0.057435782422097, 6.4550426535853545]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.651725998061259,0.0,-0.22133751341678834],[-0.7630813432646857,4.642746415097896,-0.9255121282685405],[0.0,0.0,6.45958747]],"pbc":[true,true,true],"a":4.65698884,"b":4.795201779999999,"c":6.45958747,"alpha":101.12837778,"beta... | 0.000607 | 0.000862 | [
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cd-251023-643f09c4c22d4762b3739f7dcb601097 | Rb1 Ta1 B2 O6 | Rb3 Ta3 B6 O18 | R-3m | 166 | 0.001018 | 2026-02-21 12:42:43 | 1,064 | 1.964666 | 1.979701 | 1.845619 | 0.015034 | 0.134082 | 0.119048 | 0.134082 | -81.622606 | 0.003767 | 0.003889 | 0.00279 | -81.745094 | 0.014571 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.770960388206508, -0.0004348798073475, -1.995640684483652], [-2.8047311291000763, 4.345793730980446, -0.0023215381146225], [-0.0575465493370471, -0.0370469896778016, 6.554774495770941]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.791635613040848,0.0,-1.9955945419601275],[-2.816545507421507,4.361326405883511,-0.0024575527874546965],[0.0,0.0,6.69283117]],"pbc":[true,true,true],"a":5.19058469,"b":5.19173407,"c":6.69283117,"alpha":90.02712146000002,"beta"... | 0.003482 | 0.003889 | [
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cd-251023-2c6f00cb4e7345cf82bff70bdb0ce1a3 | Ca2 B2 O4 F2 | Ca2 B2 O4 F2 | P2_1 | 4 | 0.007182 | 2026-02-21 11:34:14 | 1,064 | 1.557916 | 1.569299 | 1.502864 | 0.011384 | 0.066435 | 0.055051 | 0.066435 | -70.923583 | 0.000899 | 0.000956 | 0.000699 | -71.122574 | 0.014178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.948924895102892, 0.0004093043271795, 0.0003397367244515], [-0.0008932176630567, 6.299516110860566, -1.0380287642037187], [-9.69204680165e-05, -0.0318331541043552, 6.0845059111684705]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.964980139157115,0.0,0.00040655043356349347],[-0.001574303194796324,6.379213236590464,-1.0070704098943182],[0.0,0.0,6.09875187]],"pbc":[true,true,true],"a":3.9649801600000005,"b":6.458216070000001,"c":6.09875187,"alpha":98.971... | 0.000851 | 0.000956 | [
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cd-251027-1c7272f8c9c84f78940a60a1e9823470 | Rb4 F6 | Rb4 F6 | Pmn2_1 | 31 | 0.005066 | 2026-02-21 17:36:42 | 1,064 | 1.428825 | 1.765945 | 1.488271 | 0.33712 | 0.277674 | 0.059446 | 0.33712 | -36.015587 | 0.784946 | 2.668288 | 0.057886 | -36.595867 | 0.028401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.126989135156277, -0.0004600312628396, 0.0357122070061803], [0.0036247127786382, 6.921766810264216, 0.0014116002096016], [-0.0298138152548703, 0.0036638857937995, 7.265492632500484]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.222704050479619,0.0,0.05336493983653194],[0.004509292004129313,6.988420509967754,-0.002065424801149714],[0.0,0.0,7.35556361]],"pbc":[true,true,true],"a":4.223041240000001,"b":6.98842227,"c":7.35556361,"alpha":90.01693374,"bet... | 1.170373 | 2.668288 | [
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-0.1... | 8 | 6 | 0.170043 | 0.177135 | 0.431476 | 0.218406 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=579-step=11020.ckpt |
cd-251023-8c801bbce3b74a42bd72b628b2045042 | Li4 B1 O2 F3 | Li8 B2 O4 F6 | Amm2 | 38 | 0.00791 | 2026-02-21 16:51:54 | 1,064 | 1.451069 | 1.485564 | 1.523253 | 0.034495 | 0.037689 | 0.072185 | 0.072185 | -56.266819 | 0.000551 | 0.000639 | 0.000788 | -56.440342 | 0.006234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.117382326179858, 0.0008223459913238, -0.0105411203180708], [-0.0005158598775162, 4.5571887490116, -1.6984024518502934], [-0.0001978473044314, 0.0094381534176388, 6.983373960548556]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.188089580843771,0.0,-0.010553993324436633],[-0.001818468618501836,4.6221041639780935,-1.7223132283766338],[0.0,0.0,7.05600569]],"pbc":[true,true,true],"a":3.18810705,"b":4.93256658,"c":7.05600569,"alpha":110.43666803,"beta":9... | 0.00066 | 0.000788 | [
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cd-251023-ae8f7640e3e84d4ca6aa34243ddb7d34 | Li5 B1 O4 | Li5 B1 O4 | P1 | 1 | 0.005695 | 2026-02-21 12:44:14 | 1,064 | 1.643107 | 1.723457 | 1.734504 | 0.080349 | 0.011047 | 0.091396 | 0.091396 | -56.889345 | 0.001187 | 0.001625 | 0.001614 | -56.910686 | 0.013823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0567332980943114, 0.014547855075996, 0.2129151067819089], [-0.3239066877512495, 4.612871800337484, -0.1714926452077543], [-0.0004545008825781, 0.0242780112024486, 6.203223769907502]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0958492836390272,0.0,0.21814244958004017],[-0.3490960969767668,4.691579856377781,-0.19382383524174673],[0.0,0.0,6.34844574]],"pbc":[true,true,true],"a":3.1035252399999997,"b":4.70854089,"c":6.34844574,"alpha":92.35920781,"bet... | 0.001475 | 0.001625 | [
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cd-251023-df73dd1ef47143e89dafe13848c2bef1 | K3 Rb1 C1 O3 F2 | K3 Rb1 C1 O3 F2 | P1 | 1 | 0.008476 | 2026-02-21 12:23:44 | 1,064 | 1.528987 | 1.525877 | 1.459315 | 0.00311 | 0.066562 | 0.069672 | 0.069672 | -52.386249 | 0.001046 | 0.001049 | 0.000685 | -52.707176 | 0.023413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.436106533605668, -0.003599123529821, -0.5742544411387147], [0.3353404734164871, 5.200283575077854, -1.0019899199130993], [0.0381517290389926, -0.0102553829921303, 7.085372583889085]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.506994461663573,0.0,-0.6112699510217791],[0.34924875865305055,5.26368519956207,-1.0088679870790682],[0.0,0.0,7.17511659]],"pbc":[true,true,true],"a":5.54081573,"b":5.370863170000001,"c":7.17511659,"alpha":100.82681067000001,"... | 0.000927 | 0.001049 | [
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cd-251023-de434f1857f24254a84abf42c18fe2ab | Cs3 K2 F5 | Cs3 K2 F5 | Pm | 6 | 0.005113 | 2026-02-21 15:25:08 | 1,064 | 1.527842 | 1.529608 | 1.529575 | 0.001766 | 0.000033 | 0.001733 | 0.001766 | -39.961092 | 0.000818 | 0.000817 | 0.000817 | -40.436409 | 0.017947 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.072509935563364, 0.0017264218719858, -0.0191612232011366], [0.0034142207671119, 5.560605071144577, -1.4361037605655709], [0.0020874235318295, 0.0275680465717031, 11.303312096706977]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.147190685397549,0.0,-0.019914688901934038],[0.0012979611317164227,5.630267595305184,-1.4436708753388223],[0.0,0.0,11.25350856]],"pbc":[true,true,true],"a":4.1472385,"b":5.81240918,"c":11.25350856,"alpha":104.38151375,"beta":9... | 0.000818 | 0.000818 | [
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cd-251023-ab033902ba4e4393b4a6959a5358618b | Cs3 N1 O5 | Cs3 N1 O5 | P1 | 1 | 0.000363 | 2026-02-21 10:11:08 | 1,064 | 1.682929 | 1.64871 | 1.481987 | 0.03422 | 0.166722 | 0.200942 | 0.200942 | -44.574822 | 0.025521 | 0.0696 | 0.269975 | -44.791508 | 0.027622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.644852459929315, -0.0463508749620881, -0.0610668019239341], [-0.6822981085385913, 4.923873195221809, -2.992189670911137], [0.0072326201751954, 0.0209622334560091, 9.676542196013896]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.733058294702587,0.0,-0.06574130700905018],[-0.6428628534151708,4.983792598749984,-3.052801969626321],[0.0,0.0,9.83899104]],"pbc":[true,true,true],"a":4.73351484,"b":5.879716079999999,"c":9.83899104,"alpha":121.27921301000003,... | 0.121699 | 0.269975 | [
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cd-251023-7e59131254b247a9af1e559a35130fd5 | Rb3 Na2 F5 | Rb3 Na2 F5 | Pm | 6 | 0.0079 | 2026-02-21 16:12:45 | 1,064 | 1.436907 | 1.438993 | 1.439479 | 0.002086 | 0.000486 | 0.002573 | 0.002573 | -40.658763 | 0.000626 | 0.000625 | 0.000625 | -41.01413 | 0.020831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9120810229428744, 0.0051205288740707, -0.0058137963038469], [-0.0102078931081296, 6.439962804141914, -0.4665142902119331], [0.0092857243567366, -0.0016671374058922, 7.9604382111666725]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9842241516050736,0.0,-0.010462976559404065],[-0.018447664550444942,6.595205619232983,-0.4676508630622414],[0.0,0.0,7.99759747]],"pbc":[true,true,true],"a":3.9842378899999997,"b":6.611790589999999,"c":7.99759747,"alpha":94.055... | 0.000626 | 0.000626 | [
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cd-251023-d11437cc9957452eac3e59583a002338 | Na1 Ta1 B2 O6 | Na1 Ta1 B2 O6 | P1 | 1 | 0.006014 | 2026-02-21 15:38:43 | 1,064 | 1.850813 | 1.8723 | 1.85038 | 0.021486 | 0.02192 | 0.000433 | 0.02192 | -81.214914 | 0.003242 | 0.002617 | 0.002594 | -81.160576 | 0.017981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.82258667606161, -0.0095713348969116, 0.0711581933979631], [-0.0146667290125208, 4.159689684511506, 1.0368433752963038], [0.0725280742948656, -0.0298092955155119, 8.064419671254875]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8583841961840872,0.0,0.03702210457753723],[-0.013884677786543934,4.189774598147943,1.0579798363434807],[0.0,0.0,8.10751175]],"pbc":[true,true,true],"a":3.85856181,"b":4.321310600000001,"c":8.10751175,"alpha":75.82830329,"beta... | 0.002818 | 0.003242 | [
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cd-251023-4d3402db7d134a7d8760a277ba57e9f6 | Na3 P1 O3 F2 | Na9 P3 O9 F6 | R3m | 160 | 0.003323 | 2026-02-21 10:50:08 | 1,064 | 1.519507 | 1.518914 | 1.520033 | 0.000592 | 0.001119 | 0.000526 | 0.001119 | -49.728045 | 0.000757 | 0.000757 | 0.000757 | -49.727798 | 0.011165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7802617113131785, -0.0341459532078403, -0.1686820081017645], [-0.1729702547301112, 4.777748638813563, -0.1679961980417728], [-0.0338705456160731, -0.0364408450966798, 4.782466963102805]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.880547507212099,0.0,-0.1375446809674731],[-0.141713207123617,4.874623619201021,-0.13526433212089647],[0.0,0.0,4.87972082]],"pbc":[true,true,true],"a":4.88248528,"b":4.878558650000001,"c":4.87972082,"alpha":91.58880301000002,"... | 0.000757 | 0.000757 | [
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cd-251207-f0f09e5ef85c4878bab131bf04038f71 | S2 O4 F4 | S2 O4 F4 | Pmn2_1 | 31 | 0.00031 | 2026-02-21 17:13:15 | 1,064 | 1.473601 | 1.593926 | 1.483846 | 0.120325 | 0.11008 | 0.010245 | 0.120325 | -50.377077 | 0.000611 | 0.001004 | 0.00064 | -50.875076 | 0.029546 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.988753042891882, 0.0047371012157945, -0.0055949392128995], [-0.013163145716698, 6.059429134235527, -0.0293887215967633], [0.0060848780808979, 0.0049694905400467, 5.133326207687683]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.212213076111323,0.0,-0.012086643206751126],[-0.019749049376623265,6.427710295750889,-0.03725352213867361],[0.0,0.0,5.41998779]],"pbc":[true,true,true],"a":5.21222709,"b":6.427848590000001,"c":5.41998779,"alpha":90.3320678,"be... | 0.000752 | 0.001004 | [
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cd-251023-9bb8ac1a43544db4a7eccbd91dd311eb | K2 Ca2 F6 | K1 Ca1 F3 | Pm-3m | 221 | 0.00253 | 2026-02-21 13:00:46 | 1,064 | 1.449931 | 1.450173 | 1.450207 | 0.000241 | 0.000034 | 0.000276 | 0.000276 | -51.194994 | 0.000552 | 0.000552 | 0.000552 | -51.927864 | 0.05073 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.465473243730359, 0.0001694977371399, 0.0021849408873942], [-0.0033100516008297, 6.314475814671117, 0.0014787774252403], [4.25048260974e-05, -0.0015809781813116, 6.314056675019294]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.501969904207898,0.0,0.0021758218489113146],[-0.003565568354972712,6.347582023638977,0.0030752341401069057],[0.0,0.0,6.34785621]],"pbc":[true,true,true],"a":4.50197043,"b":6.347583769999999,"c":6.34785621,"alpha":89.97224173,"... | 0.000552 | 0.000552 | [
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cd-251023-2de43517c9054e38a9bc9d8f03002475 | Rb5 O1 F3 | Rb10 O2 F6 | Cm | 8 | 0.001832 | 2026-02-21 10:04:27 | 1,064 | 1.620402 | 1.897768 | 1.795436 | 0.277366 | 0.102332 | 0.175034 | 0.277366 | -33.483025 | 0.185479 | 0.224105 | 0.156174 | -34.021591 | 0.015425 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.223844149323508, 0.001800650259149, -2.29361695288608], [-2.661810195716453, 6.455701619203379, 1.020074990904231], [-0.0045588264822539, 0.0301253851291126, 7.112595337678671]], "pbc": [true, true, true], "a": 5.7051... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.258100165439236,0.0,-2.3143378606210483],[-2.693929412050733,6.573445436524614,1.0013696415909565],[0.0,0.0,7.18717454]],"pbc":[true,true,true],"a":5.74489139,"b":7.17427221,"c":7.18717454,"alpha":81.97657979,"beta":113.75655... | 0.188586 | 0.224105 | [
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cd-251121-b9158ffa62674933859dafae20a5eeb8 | K1 B3 O5 | K1 B3 O5 | P1 | 1 | 0.001366 | 2026-02-21 08:20:13 | 1,064 | 1.624408 | 1.610155 | 1.671616 | 0.014252 | 0.061461 | 0.047208 | 0.061461 | -67.549331 | 0.000862 | 0.000838 | 0.001017 | -67.508369 | 0.015155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3313751370714297, 0.0314725072103185, -5.032237025051439], [-3.2728895774825633, 3.0640273824488693, -0.4112702019274105], [-0.1016004932137932, -0.0696415427556727, 10.314628364275869]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2948603702285872,0.0,-5.020076850454984],[-3.2877533721376873,3.0801465254889755,-0.42449620199186566],[0.0,0.0,10.35617192]],"pbc":[true,true,true],"a":6.00477114,"b":4.5251322499999995,"c":10.35617192,"alpha":95.38274987,"b... | 0.000906 | 0.001017 | [
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cd-251023-40edc8510f2a47b481fb86895fb0d45f | Rb3 As1 O3 F2 | Rb6 As2 O6 F4 | Cm | 8 | 0.001338 | 2026-02-21 08:15:01 | 1,064 | 1.645054 | 1.644476 | 1.590818 | 0.000578 | 0.053658 | 0.054236 | 0.054236 | -44.099396 | 0.00158 | 0.001581 | 0.001226 | -44.347309 | 0.01303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.793041741156324, 0.0045744971022434, 0.1579094093135719], [0.2217705101867184, 5.784468061418471, -0.1591211073885687], [0.0016637721746824, -0.0043470421182641, 5.616748692746458]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.831446572798956,0.0,0.1583642218034823],[0.21859946175598605,5.808253938695743,-0.15688017140212013],[0.0,0.0,5.69496893]],"pbc":[true,true,true],"a":5.83359652,"b":5.814482859999999,"c":5.69496893,"alpha":91.54608119999999,"... | 0.001462 | 0.001581 | [
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cd-251023-4a559b811e4d4b9cab43d929bd3fd02c | K3 P1 O4 F1 | K9 P3 O12 F3 | R3m | 160 | 0.008479 | 2026-02-21 07:07:30 | 1,064 | 1.941529 | 1.924766 | 1.932952 | 0.016763 | 0.008185 | 0.008578 | 0.016763 | -49.644641 | 0.131288 | 0.131626 | 0.130008 | -49.900822 | 0.005914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.373026528188095, 0.0095900624015811, 0.1485314073434797], [0.1680667995403664, 5.383133787429451, -0.1473636956683719], [0.0093390838356808, 0.0051426534817113, 5.406659406895629]], "pbc": [true, true, true], "a": 5.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.416613456040182,0.0,0.139939125416442],[0.16017416517872912,5.4322951122579335,-0.15361097784199695],[0.0,0.0,5.43593544]],"pbc":[true,true,true],"a":5.41842083,"b":5.43682649,"c":5.43593544,"alpha":91.61903863,"beta":88.5200... | 0.130974 | 0.131626 | [
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cd-251027-49730e6b002444eca28a8b4d44ae7d92 | Na2 N8 | Na2 N8 | P1 | 1 | 0.002204 | 2026-02-21 17:42:23 | 1,064 | 2.863872 | 2.378307 | 3.284075 | 0.485564 | 0.905768 | 0.420203 | 0.905768 | -53.731996 | 0.621257 | 0.362001 | 0.515701 | -69.865532 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9739547310230225, 0.1014899419339803, 0.7999287163673223], [0.223906354765501, 6.653445068099035, 0.5084195435104296], [0.2044350142567505, 0.4176303075501689, 5.781884934665823]], "pbc": [true, true, true], "a": 4.05... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4553903716361907,0.0,1.10259429012861],[-0.4651143482833671,5.523458769224062,0.5212688808454992],[0.0,0.0,9.12016249]],"pbc":[true,true,true],"a":3.62704243,"b":5.56746346,"c":9.12016249,"alpha":84.62765839000001,"beta":72.3... | 0.499653 | 0.621257 | [
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-0.074... | 8 | 6 | 1.040466 | 0.114442 | 0.569095 | 0.612551 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=704-step=13395.ckpt |
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