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cd-251023-07f18ff4f7664786a96d781c40fd9cc3 | K2 Rb1 N2 O6 | K4 Rb2 N4 O12 | Cm | 8 | 0.001722 | 2026-02-22 02:40:13 | 1,064 | 1.637605 | 1.571037 | 1.203916 | 0.066568 | 0.367121 | 0.433689 | 0.433689 | -59.943599 | 0.018716 | 0.02928 | 0.05669 | -60.437424 | 0.039824 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.002426725198362, -0.0031572667760866, 0.0282131443062696], [-3.0007804416242725, 5.161357920804557, 0.1668010556349095], [0.0302528112674755, 0.1085405771946313, 6.345982184846585]], "pbc": [true, true, true], "a": 6.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.894809145837519,0.0,0.0006346358112478185],[-2.944874604757516,5.075572126542669,0.10876892668864545],[0.0,0.0,7.05798888]],"pbc":[true,true,true],"a":5.89480918,"b":5.869033099999999,"c":7.05798888,"alpha":88.93809472,"beta"... | 0.034895 | 0.05669 | [
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cd-251023-a50a06fd38ad4119956d6625197e3cc0 | Na4 N5 O1 F1 | Na4 N5 O1 F1 | P1 | 1 | 0.007886 | 2026-02-22 08:12:59 | 1,064 | 2.254625 | 2.314972 | 2.748663 | 0.060347 | 0.433691 | 0.494037 | 0.494037 | -42.796723 | 2.358884 | 3.240925 | 2.065514 | -62.28022 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.119628458114688, 0.5249752782882844, 0.0039489011184216], [-1.3798693909570634, 2.491106978186794, 0.2251137542006821], [-1.0839803683227085, -0.177391786583551, 13.119201584405285]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.667308541161577,0.0,0.25724352839180487],[-1.9259663253040649,3.2446310333722956,-0.3730532448938771],[0.0,0.0,16.08503771]],"pbc":[true,true,true],"a":3.6763196499999995,"b":3.79158879,"c":16.08503771,"alpha":95.646449189999... | 2.555108 | 3.240925 | [
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cd-251023-3cceadb1c2b3431384db03305e508939 | Rb5 F5 | Rb4 F4 | Fm-3m | 225 | 0.00002 | 2026-02-22 00:17:56 | 1,064 | 1.4858 | 1.4858 | 1.485901 | 0 | 0.000101 | 0.000101 | 0.000101 | -40.330507 | 0.000639 | 0.000639 | 0.000639 | -40.853115 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9299072644027553, 0.00087158965455, -0.9002249394820441], [2.273968217445874, 6.541084239995411, 0.9026938808386112], [-0.0007854223054587, -0.0015605254982968, 9.013786719820393]], "pbc": [true, true, true], "a": 4.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.969502299141927,0.0,-0.90950260905177],[2.2958017216476416,6.60489289207451,0.913686671933072],[0.0,0.0,9.11014383]],"pbc":[true,true,true],"a":4.07236338,"b":7.051959939999999,"c":9.11014383,"alpha":82.55554818,"beta":102.90... | 0.000639 | 0.000639 | [
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cd-251023-e0108137c2eb46b0b2c0d512f0bbeebc | Cs1 K4 Rb1 F5 | Cs1 K4 Rb1 F5 | Pm | 6 | 0.007434 | 2026-02-22 08:12:40 | 1,064 | 1.403862 | 1.95641 | 2.251352 | 0.552548 | 0.294943 | 0.84749 | 0.84749 | -40.973429 | 0.005378 | 0.780154 | 0.504963 | -41.843491 | 0.015053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.629951399768701, -0.0019071404149905, -0.0002602875534193], [0.0042059331416493, 7.0351939621498305, -4.19643792713719], [-0.0015063155048228, -0.034325704109198, 8.290636231919795]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.64163785933228,0.0,0.0007561070437419962],[0.005856951363130142,7.070560502599758,-4.151749875831462],[0.0,0.0,8.26013405]],"pbc":[true,true,true],"a":5.64163791,"b":8.19938334,"c":8.26013405,"alpha":120.4209456,"beta":89.992... | 0.430165 | 0.780154 | [
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cd-251023-63055ee133a6430fb7b6cb81c8aa8d03 | Cs3 C2 N1 O4 | Cs3 C2 N1 O4 | Pm | 6 | 0.001678 | 2026-02-22 00:11:04 | 1,064 | 1.526631 | 1.680507 | 1.615488 | 0.153876 | 0.065018 | 0.088858 | 0.153876 | -63.346547 | 0.000917 | 0.001636 | 0.001455 | -63.33358 | 0.014821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.107640575226177, 0.0038969869064773, 0.0007690025912428], [-0.0003651011846451, 6.059451960246277, -1.534215670978859], [-0.0028056613956551, 0.0207738444752406, 10.287510164203159]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.184015396647175,0.0,0.00190428726100316],[-0.006629600054661706,6.120620824136857,-1.5399333610897141],[0.0,0.0,10.24355211]],"pbc":[true,true,true],"a":4.184015830000001,"b":6.3113737,"c":10.24355211,"alpha":104.12235305,"be... | 0.001336 | 0.001636 | [
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cd-251023-0ddccf6b0ba24a8eb521fcb26dd88c64 | K2 C2 O4 F2 | K2 C2 O4 F2 | P1 | 1 | 0.004391 | 2026-02-21 23:58:20 | 1,064 | 1.463147 | 1.563874 | 1.396209 | 0.100726 | 0.167665 | 0.066938 | 0.167665 | -62.36446 | 0.000718 | 0.001151 | 0.000501 | -62.543457 | 0.022721 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.184704306340706, 0.0048745304845323, 1.2966555490608098], [0.0132526442354989, 5.765558599843238, -0.0915739391846526], [-0.1016911818695112, 0.0062154249469347, 7.381660404077777]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.252774739322554,0.0,1.4018197767910388],[0.006798022558038753,5.742300373139997,-0.0998729017435354],[0.0,0.0,7.64738271]],"pbc":[true,true,true],"a":4.4778557,"b":5.74317285,"c":7.64738271,"alpha":90.99641511,"beta":71.75650... | 0.00079 | 0.001151 | [
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cd-251023-6344a2a4fb364eb08c75c9bb3b8e98a8 | Rb4 C1 O3 F2 | Rb8 C2 O6 F4 | Cm | 8 | 0.004874 | 2026-02-21 23:42:59 | 1,064 | 1.429685 | 1.496162 | 1.497098 | 0.066477 | 0.000935 | 0.067412 | 0.067412 | -52.054218 | 0.00063 | 0.001069 | 0.001069 | -52.307606 | 0.013564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.069581789745096, -0.0034119395020872, -0.0016126432974666], [-2.0268878606284293, 6.6187329292060255, 0.043241596266043], [-0.0127874697589241, 0.0604406006150608, 9.41343631763493]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0722128233304025,0.0,0.003899096719220998],[-2.0225653269643127,6.733344402370661,-0.0021722173806964415],[0.0,0.0,9.44881762]],"pbc":[true,true,true],"a":4.072214689999999,"b":7.03055489,"c":9.44881762,"alpha":90.01770257,"b... | 0.000923 | 0.001069 | [
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cd-251029-d69ebc00db704324a86a72ca37d2957d | Cs2 Mg1 P1 O3 F3 | Cs2 Mg1 P1 O3 F3 | Pm | 6 | 0.006126 | 2026-02-21 23:14:48 | 1,064 | 1.535611 | 1.545866 | 1.534992 | 0.010255 | 0.010874 | 0.000619 | 0.010874 | -55.807907 | 0.000749 | 0.000809 | 0.000749 | -56.051933 | 0.012585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.63906585159085, -0.013666017201811, -0.0220668029980148], [-0.0090463100811282, 5.730005607849381, -2.7380386281315876], [0.0048091522612644, 0.0293874580601999, 6.3611752171261715]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.661704281792147,0.0,-0.0268462048146671],[0.006867920740780737,5.7817992614212335,-2.834071614184433],[0.0,0.0,6.52204912]],"pbc":[true,true,true],"a":5.66176793,"b":6.43903811,"c":6.52204912,"alpha":116.11274843000001,"beta"... | 0.000769 | 0.000809 | [
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cd-251027-22763e24effb45cfb4cfe286c6a7d408 | Na4 N5 O1 | Na4 N5 O1 | P1 | 1 | 0.005218 | 2026-02-22 01:28:26 | 1,064 | 1.995528 | 2.640598 | 3.477244 | 0.64507 | 0.836646 | 1.481716 | 1.481716 | -51.208653 | 0.359905 | 0.658449 | 1.080382 | -55.677753 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.032446940245714, -0.1005609474537119, 1.3544054016676665], [0.4707036601879854, 5.662858542508512, -1.4673066046901369], [0.2854822121297201, -1.1352445394642703, 6.3696257881548615]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.342670397912955,0.0,1.3184567370071183],[0.10293528377838056,7.453424518851379,-0.8898673815814789],[0.0,0.0,6.71186409]],"pbc":[true,true,true],"a":3.59329564,"b":7.507063119999999,"c":6.71186409,"alpha":96.80769651000001,"b... | 0.699579 | 1.080382 | [
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-0.0097... | 8 | 6 | 0.772401 | 0.160638 | 0.669575 | 1.1621 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=464-step=8835.ckpt |
cd-251023-e6b7a33b7a6046b79c9c2cabe860f7b4 | Cs1 Rb1 Ca2 F6 | Cs1 Rb1 Ca2 F6 | P4/mmm | 123 | 0.000101 | 2026-02-22 01:47:10 | 1,064 | 1.529543 | 1.529412 | 1.529477 | 0.000131 | 0.000065 | 0.000065 | 0.000131 | -51.111578 | 0.000654 | 0.000654 | 0.000654 | -51.7854 | 0.006372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.53078460140586, -0.000395004820848, 0.0001178710136632], [0.0003216056146504, 6.4084916764031545, 0.0012317827887495], [0.0001116663122495, -0.0003892290104305, 6.408432616608734]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.549461749830895,0.0,0.00003922591887490207],[0.0008837824721522393,6.437997043369446,0.0016285152877098096],[0.0,0.0,6.43872804]],"pbc":[true,true,true],"a":4.54946175,"b":6.437997309999999,"c":6.43872804,"alpha":89.98550682,... | 0.000654 | 0.000654 | [
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cd-251103-42c5a34d41124f4fbedd88c8c91e928f | K2 Rb4 F5 | K2 Rb4 F5 | Pmm2 | 25 | 0.003869 | 2026-02-22 07:48:03 | 1,064 | 1.469526 | 1.873187 | 2.112204 | 0.403661 | 0.239017 | 0.642678 | 0.642678 | -41.128718 | 0.002688 | 0.068039 | 0.110477 | -41.846371 | 0.014848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.982126698777094, 0.0015656731203718, -0.0023212801024615], [-0.0036204412302181, 5.64399326505603, -0.0011620298632085], [0.0019845381513664, -0.0001968330516579, 12.468099176543802]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.060969173471233,0.0,-0.002956941228204893],[-0.005913061018439009,5.665005542440408,-0.0010727558264153364],[0.0,0.0,12.48817289]],"pbc":[true,true,true],"a":4.06097025,"b":5.66500873,"c":12.48817289,"alpha":90.01084983,"beta... | 0.060401 | 0.110477 | [
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cd-251023-9442fd3a07f342249d6047d91d8ae8cb | Li2 B2 O2 F4 | Li4 B4 O4 F8 | C222_1 | 20 | 0.004817 | 2026-02-22 00:00:03 | 1,064 | 1.512448 | 1.507714 | 1.505623 | 0.004735 | 0.002091 | 0.006826 | 0.006826 | -61.702222 | 0.000463 | 0.000464 | 0.000465 | -61.989956 | 0.018773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031176982313064, 0.0016373890831145, -0.0001952895626517], [-0.0016655845607156, 4.002080472179398, -1.728694249608555], [-0.0021120953070682, 0.0400475552484186, 5.582997714348012]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0755715367094885,0.0,0.0013491007944042472],[-0.003992381355625154,4.072012014799819,-1.7716476787970226],[0.0,0.0,5.62752949]],"pbc":[true,true,true],"a":4.07557176,"b":4.44072441,"c":5.62752949,"alpha":113.51284522,"beta":8... | 0.000464 | 0.000465 | [
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cd-251023-d164238e21df43599dc022d859a28b8c | K2 Br2 O6 | K3 Br3 O9 | R3m | 160 | 0.008088 | 2026-02-21 23:08:29 | 1,064 | 1.930755 | 2.010154 | 1.78135 | 0.079399 | 0.228804 | 0.149405 | 0.228804 | -41.324633 | 0.003807 | 0.004378 | 0.002779 | -41.523727 | 0.023696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.411833326407026, 0.0045092050537514, -0.5621455349127271], [-0.0064777972388713, 6.080570759833747, 0.0006362738440907], [0.2340319267450955, -0.0003031171655207, 6.490085328187376]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.498759127836016,0.0,-0.7538887836165953],[-0.012712194559008613,6.036580016712329,0.0014252383017620837],[0.0,0.0,6.83096931]],"pbc":[true,true,true],"a":4.56148901,"b":6.03659357,"c":6.83096931,"alpha":89.98647248,"beta":99.... | 0.003654 | 0.004378 | [
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cd-251023-9710d499e4bf495682461025df4f8755 | Rb2 Na1 C2 O6 | Rb2 Na1 C2 O6 | P-1 | 2 | 0.000556 | 2026-02-22 06:52:43 | 1,064 | 1.889589 | 1.655917 | 1.718923 | 0.233672 | 0.063006 | 0.170666 | 0.233672 | -69.1528 | 0.062818 | 0.029319 | 0.033102 | -69.232773 | 0.022083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.810034949482029, -0.0938879642468867, -1.6667913156609993], [0.776545109602986, 5.600343765407382, -2.929923783585055], [-0.075083169211819, -0.0632186986729516, 7.1001498467513295]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.867949256601516,0.0,-1.6277234732613026],[0.8833766764904811,5.6378738095354795,-2.8934674153153277],[0.0,0.0,7.15664622]],"pbc":[true,true,true],"a":5.13287577,"b":6.39829111,"c":7.15664622,"alpha":116.88652969000002,"beta":... | 0.041746 | 0.062818 | [
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cd-251023-6a5bfb281da04f889fc932e4f8a35d8f | Rb2 P2 O6 | Rb2 P2 O6 | P1 | 1 | 0.000501 | 2026-02-22 01:04:16 | 1,064 | 1.564001 | 1.595243 | 1.584393 | 0.031242 | 0.01085 | 0.020391 | 0.031242 | -65.042561 | 0.000799 | 0.000909 | 0.000852 | -65.094086 | 0.020837 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6164548769216935, 0.0023416078514557, 0.02708821001343], [-0.0865341233561302, 5.517204505997427, -2.5483990615027667], [-0.0123436687488311, -0.0128395239878962, 7.212047428847192]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.604972193132037,0.0,0.0350421291475507],[-0.0936664460442601,5.598361918818081,-2.542897393890535],[0.0,0.0,7.22433719]],"pbc":[true,true,true],"a":4.60510552,"b":6.1495330500000005,"c":7.22433719,"alpha":114.42555983,"beta":... | 0.000853 | 0.000909 | [
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cd-251023-f8a53cc0b54a4071b6a8f6fb296651c0 | K2 Na1 N2 O5 | K2 Na1 N2 O5 | P1 | 1 | 0.006153 | 2026-02-22 01:47:53 | 1,064 | 1.748104 | 1.582917 | 1.463783 | 0.165187 | 0.119135 | 0.284322 | 0.284322 | -54.138253 | 0.008266 | 0.005243 | 0.00772 | -54.398788 | 0.041115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.556695772328519, 0.0086979875709142, -0.0848701537235545], [-2.807412377756501, 4.93732913703923, -0.4447141489206546], [0.0308173608515482, -0.2381942147295987, 6.046980967736115]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.588172167736359,0.0,-0.11511924321141022],[-2.8247611118102793,4.973522293294956,-0.24138658689107742],[0.0,0.0,6.13989023]],"pbc":[true,true,true],"a":5.589357800000001,"b":5.724811510000001,"c":6.13989023,"alpha":92.4165920... | 0.007076 | 0.008266 | [
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cd-251023-ba7973c663ba4474b569ca92c591212c | K3 N2 O6 | K6 N4 O12 | Cm | 8 | 0.001647 | 2026-02-22 05:57:36 | 1,064 | 1.577068 | 1.531297 | 1.278493 | 0.045771 | 0.252804 | 0.298575 | 0.298575 | -60.181569 | 0.021083 | 0.032717 | 0.05045 | -60.605045 | 0.09322 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.787792608964331, -0.0424478826228255, -0.5658398436432543], [-2.8961320930499728, 5.031693748327029, -0.0681336267378994], [-0.3954178432303769, -0.1899194622109736, 6.490856668119198]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.685985760920336,0.0,-0.2936036936856296],[-2.817867379366511,4.859040895038217,-0.11508988103284934],[0.0,0.0,7.56236269]],"pbc":[true,true,true],"a":5.693561030000001,"b":5.61817592,"c":7.56236269,"alpha":91.17380193,"beta":... | 0.03475 | 0.05045 | [
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cd-251023-53b45fa096234e3996e25e5efed8fcce | Cs1 K2 N2 O6 | Cs2 K4 N4 O12 | C2/m | 12 | 0.001978 | 2026-02-22 08:50:18 | 1,064 | 1.71293 | 1.329205 | 1.550111 | 0.383726 | 0.220907 | 0.162819 | 0.383726 | -59.866786 | 0.005488 | 0.034419 | 0.033836 | -60.371613 | 0.021952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.102939458172695, -0.0160966004192647, 0.0253947274743191], [-3.036467246917176, 4.731169370884306, -0.2740878657613597], [-0.0128877945359259, -0.0186058790313206, 7.270750158454847]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.222660713760309,0.0,0.03671060861726848],[-3.083945852916189,4.858163965284007,-0.2679509839258107],[0.0,0.0,7.31085308]],"pbc":[true,true,true],"a":6.222769,"b":5.76057956,"c":7.31085308,"alpha":92.66605154,"beta":89.6619872... | 0.024581 | 0.034419 | [
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cd-251104-f8cb95ba5772474b8f53189fd66e6517 | Rb4 Sb1 O1 F5 | Rb4 Sb1 O1 F5 | Pm | 6 | 0.009018 | 2026-02-22 09:05:40 | 1,064 | 1.725201 | 1.607393 | 1.582562 | 0.117808 | 0.024831 | 0.142639 | 0.142639 | -47.685704 | 0.004463 | 0.003515 | 0.001769 | -48.243221 | 0.023833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.556639496629965, 0.0005553801036402, -0.0060890704612136], [-0.0049797464336232, 6.830478077198971, -2.191372674305052], [-0.0119612505711407, -0.0022911431400072, 10.805741632069322]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6594965053867674,0.0,-0.002138116057332195],[-0.008682947234522316,6.8087836530300585,-2.194160160417511],[0.0,0.0,10.82690475]],"pbc":[true,true,true],"a":3.65949713,"b":7.15359693,"c":10.82690475,"alpha":107.86174817,"beta"... | 0.003249 | 0.004463 | [
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cd-251023-8f3efd9633fd499aad9ebdc1cedcc090 | K6 O1 F4 | K12 O2 F8 | Cmmm | 65 | 0.004067 | 2026-02-22 09:31:40 | 1,064 | 1.324928 | 1.384612 | 1.498051 | 0.059684 | 0.11344 | 0.173123 | 0.173123 | -42.680606 | 0.404022 | 0.428893 | 0.121892 | -43.482727 | 0.008365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.322068541855715, -0.0004964140682654, -0.0009536597148827], [-0.0002519978922915, 5.109051026184913, -1.6218599125514426], [0.0016249270445705, -0.0091500308444905, 8.826259351910647]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.351557847708078,0.0,-0.0019418087782636637],[0.0005258272331622059,5.135295063104513,-1.6278043084867713],[0.0,0.0,8.88757012]],"pbc":[true,true,true],"a":5.3515582,"b":5.38711449,"c":8.88757012,"alpha":107.58776107,"beta":90... | 0.318269 | 0.428893 | [
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cd-251023-0810444d696e42038272c795fa581b8e | Rb2 P2 O5 F2 | Rb2 P2 O5 F2 | P1 | 1 | 0.001619 | 2026-02-22 10:06:57 | 1,064 | 1.505025 | 1.537271 | 1.540195 | 0.032245 | 0.002924 | 0.03517 | 0.03517 | -67.258119 | 0.000631 | 0.000781 | 0.000779 | -67.520355 | 0.022011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.846775475917055, -0.0621194686708947, 0.5075218821472514], [0.3811521540568751, 5.678340343477998, -2.2140624898380006], [-0.0466107529149759, -0.0261247031151722, 7.441341326894328]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.921226449933597,0.0,0.5461146073745253],[0.44421960243015624,5.76189225594784,-2.2261661038969254],[0.0,0.0,7.55836253]],"pbc":[true,true,true],"a":4.951435240000001,"b":6.19294348,"c":7.55836253,"alpha":111.06753856,"beta":8... | 0.00073 | 0.000781 | [
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cd-251023-6aaef5df364943dbaa59494c4dcf8fab | Na1 Y1 S2 O7 | Na2 Y2 S4 O14 | Cm | 8 | 0.005065 | 2026-02-22 09:41:12 | 1,064 | 1.796664 | 1.80014 | 1.764144 | 0.003475 | 0.035996 | 0.032521 | 0.035996 | -72.829416 | 0.001642 | 0.001667 | 0.001616 | -72.728813 | 0.015829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.655875078149466, 0.0240362328116832, -0.1645063509100813], [-0.4153934233861593, 4.632396957537847, -0.1561434899446806], [0.0208133161517351, 0.0186866831625023, 6.7953568528826045]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.727293257629251,0.0,-0.1808203688417674],[-0.44596316067092723,4.7036671863926784,-0.16945126285313625],[0.0,0.0,6.87082088]],"pbc":[true,true,true],"a":4.73075021,"b":4.72779884,"c":6.87082088,"alpha":92.05400492,"beta":92.1... | 0.001641 | 0.001667 | [
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cd-251023-c2f797ff575a46e8806ef1e6e368a71f | Li7 O3 F1 | Li7 O3 F1 | Pmm2 | 25 | 0.004589 | 2026-02-22 09:17:54 | 1,064 | 1.637621 | 1.646998 | 1.656141 | 0.009377 | 0.009143 | 0.01852 | 0.01852 | -52.089182 | 0.001374 | 0.001427 | 0.001479 | -52.269081 | 0.010701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1500112154336324, -0.000218187105008, 0.0010145279909758], [0.0002051619475378, 4.585744987307264, -0.0162900064908516], [-0.0019681130065072, 0.0179391835069138, 6.516925880658136]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.211775872966588,0.0,0.0020069334720858125],[0.0005320595098459074,4.680138746218974,-0.029512973379766237],[0.0,0.0,6.65321019]],"pbc":[true,true,true],"a":3.2117765,"b":4.680231829999999,"c":6.65321019,"alpha":90.36130262,"b... | 0.001427 | 0.001479 | [
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cd-251104-90cd6cb47dd34471bf959d53db9877ef | Na4 N6 F1 | Na4 N6 F1 | P1 | 1 | 0.004884 | 2026-02-22 09:24:11 | 1,064 | 2.385208 | 2.149943 | 1.636158 | 0.235264 | 0.513785 | 0.749049 | 0.749049 | -61.940909 | 1.60116 | 0.714042 | 0.501113 | -62.809055 | 0.037256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.545966178173966, 0.0051014235571135, 0.167621248617087], [0.0301767099482591, 3.5047191616832825, -0.1919493319126954], [-0.0279792758253065, 0.0451488251799926, 12.623663900461692]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.556025562349326,0.0,0.17400578865729607],[0.02520631022659916,3.6274044717816616,-0.20378787095076556],[0.0,0.0,12.50535418]],"pbc":[true,true,true],"a":3.5602803,"b":3.6332118100000006,"c":12.50535418,"alpha":93.21542389,"be... | 0.938772 | 1.60116 | [
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0.00764... | 8 | 8 | 0.601201 | 0.012199 | 0.602891 | 0.006699 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251027-138704e37c43491a89fa8858151d8e55 | Cs1 Rb5 F5 | Cs1 Rb5 F5 | P1 | 1 | 0.00759 | 2026-02-22 09:04:50 | 1,064 | 1.725765 | 2.134299 | 2.192781 | 0.408533 | 0.058482 | 0.467015 | 0.467015 | -40.050643 | 0.310268 | 1.031955 | 0.769343 | -40.778305 | 0.028506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5080048945092193, 0.0379451605945817, -1.843004367614375], [2.034956465668856, 7.139112835345547, -4.695225792957072], [-0.0443003086397671, -0.0091453515905455, 13.036392616997576]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.597234259183647,0.0,-1.8171825382363789],[2.0011996779008427,7.075881105071984,-4.653358614500174],[0.0,0.0,12.95202915]],"pbc":[true,true,true],"a":4.03016708,"b":8.70210549,"c":12.95202915,"alpha":122.32623947000002,"beta":... | 0.703855 | 1.031955 | [
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cd-251030-32387aa539f740c29354e2e85fde8df3 | K1 Na3 As1 O1 F5 | K1 Na3 As1 O1 F5 | P1 | 1 | 0.007118 | 2026-02-22 09:02:22 | 1,064 | 1.57734 | 1.587704 | 1.586191 | 0.010364 | 0.001512 | 0.008851 | 0.010364 | -49.880647 | 0.001585 | 0.001921 | 0.001828 | -50.06385 | 0.034952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.807200364041708, 0.0071978714414152, -1.074208252044898], [-2.966920678726474, 4.827601425079053, -0.838631171067864], [-0.0135290313166381, -0.0351956640742037, 5.979331950172508]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.914623691701055,0.0,-1.0780472240887293],[-3.025513821632482,4.919055615174743,-0.8303218791464808],[0.0,0.0,6.07544834]],"pbc":[true,true,true],"a":6.0120678,"b":5.83440455,"c":6.07544834,"alpha":98.18181361000002,"beta":100... | 0.001778 | 0.001921 | [
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cd-251023-272cacf0ba3443e98ea7c736153d4b64 | K3 Pb1 C1 O3 F3 | K3 Pb1 C1 O3 F3 | P1 | 1 | 0.003975 | 2026-02-22 08:54:23 | 1,064 | 1.544798 | 1.636217 | 1.628866 | 0.091418 | 0.007351 | 0.084068 | 0.091418 | -59.383142 | 0.001521 | 0.002109 | 0.002087 | -59.779762 | 0.023105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9402411827591606, 0.0314843803460211, -0.0041634618915845], [-0.00594531901696, 7.741245134856212, -1.514447699687291], [-0.0243592331990786, 0.0644545231984045, 7.2701582176819635]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.039999314787183,0.0,0.00944270227301507],[-0.07428651187443189,7.825438685591902,-1.5909025100384995],[0.0,0.0,7.30293135]],"pbc":[true,true,true],"a":4.04001035,"b":7.985861250000001,"c":7.30293135,"alpha":101.49105199,"beta... | 0.001906 | 0.002109 | [
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cd-251023-73b02c33953a4891a086a9d8636fa13a | K4 P1 O3 F3 | K4 P1 O3 F3 | P1 | 1 | 0.006285 | 2026-02-22 10:00:26 | 1,064 | 1.491409 | 1.476584 | 1.490269 | 0.014825 | 0.013685 | 0.00114 | 0.014825 | -56.881666 | 0.000704 | 0.000677 | 0.000705 | -57.369003 | 0.03139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.563468101118377, -0.0433388176951432, -1.0425902978172383], [0.4931791594693986, 5.186802798746788, -1.5450021692259501], [-0.1046582209364057, 0.0583483998786895, 7.251583924492826]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.610964222282072,0.0,-0.9866638600729783],[0.5096640395466885,5.2499616253880435,-1.617181139197238],[0.0,0.0,7.42672395]],"pbc":[true,true,true],"a":5.69705407,"b":5.516985530000001,"c":7.42672395,"alpha":107.04529845,"beta":... | 0.000695 | 0.000705 | [
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cd-251029-f76640955daf409db35bd8f3b42a8791 | K2 Na1 C2 O6 | K4 Na2 C4 O12 | C2/m | 12 | 0.000427 | 2026-02-22 10:16:14 | 1,064 | 1.829039 | 2.019417 | 1.39398 | 0.190379 | 0.625438 | 0.435059 | 0.625438 | -69.576343 | 0.114814 | 0.13801 | 0.100396 | -69.655663 | 0.0339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4440193260316265, -0.0397706741840248, -1.0220730372954574], [-2.9447562344807143, 4.828523316516354, -0.0990052866574381], [-0.1815578356417618, -0.0436292846989937, 6.5105409685799875]], "pbc": [true, true, true], "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.527880467982629,0.0,-0.8882909365133587],[-2.9671287023555553,4.841712827056977,-0.15287370572139938],[0.0,0.0,6.65946595]],"pbc":[true,true,true],"a":5.598796590000001,"b":5.68061671,"c":6.65946595,"alpha":91.54209942000001,... | 0.11774 | 0.13801 | [
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cd-251023-924de2be8d48446ba2fec94570c24ff0 | K2 P2 O5 F2 | K2 P2 O5 F2 | P1 | 1 | 0.002796 | 2026-02-22 10:35:26 | 1,064 | 1.441631 | 1.488355 | 1.496262 | 0.046724 | 0.007907 | 0.054631 | 0.054631 | -67.394666 | 0.000555 | 0.000739 | 0.000769 | -67.715179 | 0.032806 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.026419605429536, 0.0672780485004658, -0.6002704431766914], [-2.087233702706457, 5.465729193382152, -2.2104107177654995], [-0.1529179531937573, -0.0090244289273095, 7.6059420444830454]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.230350535194627,0.0,-0.49913921235306613],[-2.2981643231741833,5.5464539245021705,-2.257291088125924],[0.0,0.0,7.63421147]],"pbc":[true,true,true],"a":5.25411331,"b":6.41405281,"c":7.63421147,"alpha":110.60534586000001,"beta"... | 0.000688 | 0.000769 | [
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cd-251023-6f06a33a66c547c8a9198407fe4f8bb9 | Cs2 K1 Rb3 F6 | Cs4 K2 Rb6 F12 | Cm | 8 | 0.001509 | 2026-02-22 23:24:45 | 1,064 | 1.516773 | 1.516476 | 1.516806 | 0.000297 | 0.00033 | 0.000033 | 0.00033 | -48.172235 | 0.000725 | 0.000725 | 0.000725 | -48.783333 | 0.014346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.006825391981941, -0.000498391681104, -0.9225719673020413], [-0.4260473752577533, 8.007918495032577, -1.851615473338161], [-0.0089970396436377, -0.001685266785863, 9.136731775641785]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.031114138703089,0.0,-0.9267836739503944],[-0.4292070390032567,8.073007366025307,-1.8669117756265443],[0.0,0.0,9.2174781]],"pbc":[true,true,true],"a":4.13627963,"b":8.29716977,"c":9.2174781,"alpha":103.00322244,"beta":102.9477... | 0.000725 | 0.000725 | [
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cd-251023-3ca89631555b4beab99ad421568ded46 | K2 Rb2 Na2 F6 | K2 Rb2 Na2 F6 | P2_1/m | 11 | 0.002739 | 2026-02-22 20:07:56 | 1,064 | 1.448862 | 1.441735 | 1.442914 | 0.007127 | 0.001179 | 0.005948 | 0.007127 | -49.649261 | 0.000587 | 0.00059 | 0.000589 | -50.103935 | 0.012017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.752925803392331, 0.0004033164940455, 0.0013343489127152], [-0.0019049459538039, 6.266261219652452, -1.32551225074678], [-0.0015902728587026, -0.0202253761213189, 9.289931008995017]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7905772162240474,0.0,0.0020116257644793296],[-0.0028409424313686855,6.329345863258704,-1.3398923704935934],[0.0,0.0,9.48712636]],"pbc":[true,true,true],"a":3.79057775,"b":6.46961658,"c":9.48712636,"alpha":101.95277356,"beta":... | 0.000588 | 0.00059 | [
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cd-251023-7534040a45b44fe1a11b9fd31c15084e | Rb2 Ca1 C2 O6 F1 | Rb4 Ca2 C4 O12 F2 | Amm2 | 38 | 0.005638 | 2026-02-22 18:29:13 | 1,064 | 1.452999 | 1.815805 | 2.044229 | 0.362806 | 0.228424 | 0.59123 | 0.59123 | -77.228266 | 0.00265 | 0.065178 | 0.158348 | -77.538094 | 0.008441 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9616139199791482, -0.0031543430877904, -0.0137603627979955], [0.0012042644560955, 6.287500166973332, -2.5681847857452156], [0.0072528182097613, -0.0275948068139841, 8.885545251049322]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9671004138636996,0.0,-0.017183762232971748],[0.008412581527471414,6.314850212783185,-2.5818747229076666],[0.0,0.0,9.00067194]],"pbc":[true,true,true],"a":3.96713763,"b":6.822278290000001,"c":9.00067194,"alpha":112.23755542,"b... | 0.075392 | 0.158348 | [
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cd-251023-fa5f1e0d68754f01b31211852aa248c5 | K5 P1 O4 F2 | K10 P2 O8 F4 | Cm | 8 | 0.003806 | 2026-02-22 17:52:37 | 1,064 | 1.527122 | 1.529314 | 1.542304 | 0.002192 | 0.01299 | 0.015182 | 0.015182 | -61.963278 | 0.000884 | 0.000915 | 0.001005 | -62.418098 | 0.018307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.540515205776383, -0.0065306182760427, -0.1151220541176376], [-0.0627140180120629, 5.272164828887863, -2.0308691784023787], [0.0501285715262608, -0.0450287204531227, 7.784393734868698]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.546204493726698,0.0,-0.15276793651400083],[-0.042789182395708614,5.294727389579728,-2.0344790845813137],[0.0,0.0,7.91658302]],"pbc":[true,true,true],"a":5.54830806,"b":5.67230766,"c":7.91658302,"alpha":111.01845742,"beta":91.... | 0.000935 | 0.001005 | [
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cd-251023-893279c8917f4481ac4c246c60a74ffd | Cs6 O1 F4 | Cs6 O1 F4 | Pm | 6 | 0.005624 | 2026-02-22 12:22:45 | 1,064 | 1.693932 | 1.629472 | 1.712479 | 0.06446 | 0.083008 | 0.018547 | 0.083008 | -40.524675 | 0.09168 | 0.055478 | 0.072702 | -41.070217 | 0.033927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.27497102658397, 0.0006536529940156, 0.0027576305927473], [-0.0017527689420053, 5.9618020983886, 0.0542397377377674], [-0.0251857559932396, -0.101970093736613, 14.371342872546284]], "pbc": [true, true, true], "a": 4.27... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3612970562429885,0.0,0.010232499417509753],[-0.002643887849586191,6.074288227037901,0.09671731580322322],[0.0,0.0,14.39083228]],"pbc":[true,true,true],"a":4.36130906,"b":6.07505874,"c":14.39083228,"alpha":89.0877902,"beta":89... | 0.073287 | 0.09168 | [
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cd-251023-9ffe3ce9a39642af8471ea1dd5f30b8c | Li1 Ge1 B3 O7 | Li1 Ge1 B3 O7 | P1 | 1 | 0.004082 | 2026-02-22 13:33:46 | 1,064 | 1.71228 | 1.704788 | 1.693311 | 0.007492 | 0.011477 | 0.018969 | 0.018969 | -87.030852 | 0.001372 | 0.001408 | 0.001329 | -87.242241 | 0.022031 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.599969257052473, 0.0176007038751214, 0.1231674945022143], [0.2273245027465018, 4.856542732855335, 0.0746272999928537], [-0.0028586247492091, -0.0436082246928565, 5.96215932655733]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.601198788677823,0.0,0.12712532709885666],[0.2075949152185582,4.923461881239809,0.11165519984132989],[0.0,0.0,6.04528831]],"pbc":[true,true,true],"a":4.60295461,"b":4.929101280000001,"c":6.04528831,"alpha":88.70201106000002,"b... | 0.00137 | 0.001408 | [
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cd-251027-b9d0502bf11f4533b0004ae7170299e5 | Rb1 Na2 N2 O6 | Rb1 Na2 N2 O6 | P1 | 1 | 0.006228 | 2026-02-22 10:46:25 | 1,064 | 1.424612 | 1.68885 | 1.441297 | 0.264238 | 0.247553 | 0.016685 | 0.264238 | -60.081713 | 0.014846 | 0.017734 | 0.092937 | -60.269634 | 0.031871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3137453328835575, 0.0018920272687103, 0.0039515234059453], [-0.0823314023035901, 4.93327531593445, 0.3859094435444076], [0.0348974725776075, 0.0636591089377522, 9.523796383835975]], "pbc": [true, true, true], "a": 3.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.407951414453925,0.0,-0.008429686689125398],[-0.08902960509859612,5.018236152040503,0.36027126899423334],[0.0,0.0,9.70797633]],"pbc":[true,true,true],"a":3.40796184,"b":5.0319395600000005,"c":9.70797633,"alpha":85.894287020000... | 0.041839 | 0.092937 | [
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cd-251023-b740358a17a74fb3a70a2abae58c091c | K5 Na1 O1 F5 | K5 Na1 O1 F5 | Pm | 6 | 0.009452 | 2026-02-22 20:11:31 | 1,064 | 1.445719 | 1.4452 | 1.46796 | 0.000519 | 0.02276 | 0.022241 | 0.02276 | -48.690596 | 0.001868 | 0.001557 | 0.002452 | -49.22953 | 0.009194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6624806809801838, -0.0004267346476883, -0.0005799477726931], [-0.0003533057607272, 5.39729261834352, 0.0100940595381282], [0.0027761571882864, -0.0108622206660725, 11.39835229361173]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7231214851487326,0.0,-0.0014817335337486295],[0.00027887671123090734,5.420912729064162,0.01529731518164981],[0.0,0.0,11.43789749]],"pbc":[true,true,true],"a":3.72312178,"b":5.420934319999999,"c":11.43789749,"alpha":89.8383170... | 0.001959 | 0.002452 | [
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cd-251023-5b87025e62b1472abb8337a0d88479f3 | Rb5 Na1 F6 | Rb10 Na2 F12 | Cm | 8 | 0.003063 | 2026-02-22 14:06:45 | 1,064 | 1.464309 | 1.464684 | 1.465947 | 0.000376 | 0.001263 | 0.001638 | 0.001638 | -48.531093 | 0.000615 | 0.000614 | 0.000648 | -49.059555 | 0.010277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6517085199418995, 0.0014188920103579, 0.0105070656281804], [-0.0037957639561683, 5.337951155562628, -1.8229605961170932], [-0.003669726329405, 0.0020540942717085, 8.717080458025753]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.703342967390364,0.0,0.01299857705283677],[-0.005956986039358083,5.393902158546962,-1.8396724144967933],[0.0,0.0,8.79090148]],"pbc":[true,true,true],"a":5.70335778,"b":5.699000840000001,"c":8.79090148,"alpha":108.83271299,"bet... | 0.000626 | 0.000648 | [
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cd-251023-2cf4153891ef442986e82eac35999e84 | K1 Sr1 I4 O12 | K1 Sr1 I4 O12 | P1 | 1 | 0.002448 | 2026-02-22 18:02:14 | 1,064 | 1.80558 | 1.826135 | 1.809753 | 0.020554 | 0.016382 | 0.004173 | 0.020554 | -82.242899 | 0.667099 | 0.069053 | 0.424036 | -82.931129 | 0.047033 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.35678629578235, -0.0357782712943096, 0.3188564444964099], [-2.1884641237623135, 5.511985472965483, 1.5108410181016985], [0.0009026603169899, -0.1278011377644202, 9.669677172612962]], "pbc": [true, true, true], "a": 7.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.657180775809072,0.0,0.31910368074039436],[-2.2531518328108793,5.610904849460335,1.5923033910230926],[0.0,0.0,9.71259906]],"pbc":[true,true,true],"a":7.663827020000001,"b":6.2525496,"c":9.71259906,"alpha":75.24628465999999,"be... | 0.386729 | 0.667099 | [
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cd-251023-c93174684a6c406ba5f89e703bee409a | Na2 Ca1 C2 O6 F1 | Na2 Ca1 C2 O6 F1 | P1 | 1 | 0.004719 | 2026-02-22 13:14:54 | 1,064 | 1.430862 | 1.803699 | 0.947047 | 0.372836 | 0.856652 | 0.483816 | 0.856652 | -78.008609 | 0.036971 | 0.036453 | 0.443167 | -78.02095 | 0.054972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5043423240854406, 0.0028090406914398, -0.3613917663299696], [-1.3895774122523183, 4.799482449638438, 0.4691333689598139], [0.0748798987029323, -0.0092780414161672, 8.7075039766741]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.590311045888793,0.0,-0.4056594014707608],[-1.4297389642057758,4.816233111392288,0.5037717256365863],[0.0,0.0,9.03309956]],"pbc":[true,true,true],"a":3.6131555400000006,"b":5.049162389999999,"c":9.03309956,"alpha":84.27388226,... | 0.172197 | 0.443167 | [
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cd-251104-d65186d2fb154305a4954af87a27778a | Na2 C3 O6 | Na2 C3 O6 | P-1 | 2 | 0.004841 | 2026-02-22 11:26:01 | 1,064 | 1.473907 | 1.637346 | 1.752486 | 0.16344 | 0.115139 | 0.278579 | 0.278579 | -75.886593 | 0.00095 | 0.001649 | 0.002397 | -75.758766 | 0.045058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6426218019694767, -0.1200137781818672, 0.7363198503022089], [-2.605105636309765, 4.689001845691288, -2.932141167434781], [0.0055217596831112, -0.0004099223538816, 8.480365789949056]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8622418297605896,0.0,0.7548398150928434],[-2.6088848823087964,4.6147797158004815,-3.012995563123916],[0.0,0.0,8.72149042]],"pbc":[true,true,true],"a":3.9353138500000004,"b":6.09759087,"c":8.72149042,"alpha":119.61232210000001... | 0.001665 | 0.002397 | [
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cd-251023-ea390f81981b4e0da09446cb86bb8117 | K3 Rb2 C1 O3 F3 | K3 Rb2 C1 O3 F3 | Pm | 6 | 0.005385 | 2026-02-22 16:29:23 | 1,064 | 1.454923 | 1.527515 | 1.530882 | 0.072592 | 0.003368 | 0.07596 | 0.07596 | -60.516698 | 0.000619 | 0.001015 | 0.001012 | -60.97538 | 0.023019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.134776602059789, 0.002905417429506, 0.001965868827948], [-0.0047529715907659, 6.016610234543489, -1.5741401494139962], [-0.0046659879816958, 0.0971402032040338, 9.814081446967386]], "pbc": [true, true, true], "a": 4.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.184508820913617,0.0,0.0039444556262490365],[-0.00988679876847621,6.136360957363005,-1.6417110281692433],[0.0,0.0,9.85844412]],"pbc":[true,true,true],"a":4.18451068,"b":6.35218377,"c":9.85844412,"alpha":104.97800901999999,"bet... | 0.000882 | 0.001015 | [
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cd-251023-d6629c24471f42ccb215e209a3b185c3 | K3 N3 O6 | K3 N3 O6 | P1 | 1 | 0.000606 | 2026-02-22 16:25:12 | 1,064 | 1.59822 | 1.588492 | 1.573533 | 0.009728 | 0.014959 | 0.024687 | 0.024687 | -69.089432 | 0.002503 | 0.002518 | 0.002542 | -69.35688 | 0.011144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.661948199542742, 0.01169170882473, 0.7401341190011925], [-0.3560256288131322, 4.640325814636138, -0.7709045997610947], [-0.0644345387421594, 0.0093650073048682, 10.475714240141452]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.681482243530521,0.0,0.7785118625815183],[-0.37301465781547116,4.665250780672292,-0.7873960508730281],[0.0,0.0,10.61227354]],"pbc":[true,true,true],"a":4.74577251,"b":4.74591375,"c":10.61227354,"alpha":99.55012066,"beta":80.55... | 0.002521 | 0.002542 | [
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cd-251116-47ebeb0c78074183b72f86302dfa6e96 | Na4 S2 O6 | Na4 S2 O6 | P321 | 150 | 0.004004 | 2026-02-22 23:11:47 | 1,064 | 1.730377 | 1.730088 | 1.616478 | 0.000289 | 0.113609 | 0.113898 | 0.113898 | -63.549935 | 0.001763 | 0.001763 | 0.001299 | -63.326576 | 0.013974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.434007530192512, -0.0020899295515841, -0.0066456370748093], [-2.712398419108249, 4.708288158749307, 0.0274631482208084], [-0.0008663404958924, 0.0022659406895543, 6.154482476915742]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.513500288287714,0.0,-0.006024759257333576],[-2.7502396726127847,4.775563066640371,0.02594207325475033],[0.0,0.0,6.2940379]],"pbc":[true,true,true],"a":5.51350358,"b":5.5109431,"c":6.2940379,"alpha":89.73028631000001,"beta":90... | 0.001608 | 0.001763 | [
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cd-251023-484b36763c1c48cebf62f72f6f8f9c43 | K3 Rb3 F6 | K6 Rb6 F12 | Amm2 | 38 | 0.000717 | 2026-02-22 15:22:50 | 1,064 | 1.462122 | 1.462088 | 1.462293 | 0.000034 | 0.000205 | 0.000171 | 0.000205 | -48.978402 | 0.000581 | 0.000581 | 0.000581 | -49.707573 | 0.003711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.561703273377621, -0.0011248111344021, 0.0047863774243669], [0.0023981272706292, 5.275144629891938, -1.7629508273891628], [-0.0028569774700293, -0.0039254909422965, 8.7666057526796]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.594817395180484,0.0,0.006643877276208304],[0.0029056443561138235,5.3073203301953615,-1.772978516312252],[0.0,0.0,8.82829561]],"pbc":[true,true,true],"a":5.59482134,"b":5.59563315,"c":8.82829561,"alpha":108.47255603000002,"bet... | 0.000581 | 0.000581 | [
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cd-251023-9a4e39b34d684f208197797cc8c86d18 | Rb2 P2 O5 F3 | Rb2 P2 O5 F3 | P1 | 1 | 0.008006 | 2026-02-22 16:46:10 | 1,064 | 1.576077 | 1.50061 | 1.583443 | 0.075467 | 0.082833 | 0.007366 | 0.082833 | -70.021013 | 0.14184 | 0.270057 | 0.421297 | -70.30352 | 0.011288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.780583518001383, 0.0199546068829445, 0.0177146202112975], [-0.0416488005121422, 6.726741864620994, -0.0626647666898149], [-0.0018518386715496, -0.0457960051252394, 6.689134730639591]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.87363692364925,0.0,0.019178841695909075],[-0.07097985479152101,6.800414412535559,-0.016480464054975136],[0.0,0.0,6.7287943]],"pbc":[true,true,true],"a":4.873674660000001,"b":6.8008048,"c":6.7287943,"alpha":90.13884561999998,"... | 0.277731 | 0.421297 | [
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-... | 8 | 8 | 0.155881 | 0.159857 | 0.162512 | 0.167688 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-f4928cd9af754ee6bfa816cedad6d05b | B5 O4 F9 | B5 O4 F9 | P1 | 1 | 0.007982 | 2026-02-22 17:49:05 | 1,064 | 1.174472 | 1.642842 | 1.413316 | 0.468371 | 0.229526 | 0.238844 | 0.468371 | -112.055039 | 0.42683 | 0.116323 | 0.073904 | -112.835365 | 0.062791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.481976193832537, 0.0343487047595596, -0.6421628323378327], [-0.8933347885185434, 7.189498926896295, -2.2472799969392714], [0.0096993936489996, -0.0868214168330408, 9.649477768690838]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.657415837723553,0.0,-0.7231106406514589],[-0.9740553042515709,7.459341350471154,-2.4442586356342093],[0.0,0.0,10.78546651]],"pbc":[true,true,true],"a":4.713216659999999,"b":7.90980135,"c":10.78546651,"alpha":107.99996646,"bet... | 0.205686 | 0.42683 | [
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cd-251109-a1c2be5eece84bd5aed6a35f1f9edd99 | Na2 Au1 I4 O11 | Na2 Au1 I4 O11 | P1 | 1 | 0.006036 | 2026-02-22 13:35:50 | 1,064 | 2.300413 | 2.119271 | 1.838762 | 0.181142 | 0.280509 | 0.461651 | 0.461651 | -75.606937 | 0.11661 | 0.107277 | 0.43823 | -75.667328 | 0.046204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.39975643271695, -0.1853750060273285, -0.8898593257652064], [-1.1738218655897685, 6.019830933055126, -1.3918490770666363], [0.1601673780634968, 0.1476495239245944, 8.721873000404866]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.492661250872628,0.0,-1.0392018506313],[-0.9948977416993927,6.333190733402219,-1.5263086589222123],[0.0,0.0,9.00499235]],"pbc":[true,true,true],"a":6.57530156,"b":6.5900489,"c":9.00499235,"alpha":103.39176541,"beta":99.0935125... | 0.220706 | 0.43823 | [
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-0.0... | 7 | 7 | 0.222484 | 0.025605 | 0.236626 | 0.014395 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-ab19472678aa4e7d8cc858db1cc8a272 | Na2 B2 O1 F6 | Na2 B2 O1 F6 | P1 | 1 | 0.009414 | 2026-02-22 12:05:06 | 1,064 | 1.388921 | 1.385388 | 1.393234 | 0.003532 | 0.007846 | 0.004313 | 0.007846 | -62.182566 | 0.000468 | 0.000433 | 0.000467 | -62.453251 | 0.018008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.513836114245727, 0.0024374723235428, -0.9203763962022554], [-0.2530296213822844, 4.558596498794282, -0.3482817177986317], [-0.0067429286944551, -0.0107937130801078, 6.615267127489843]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.585469853824912,0.0,-0.936924471003806],[-0.2584475886421821,4.649989724550475,-0.3489423516284294],[0.0,0.0,6.7677361]],"pbc":[true,true,true],"a":4.68020953,"b":4.67022059,"c":6.7677361,"alpha":94.28493097,"beta":101.547986... | 0.000456 | 0.000468 | [
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cd-251023-989ee95043824b94a15cf5e8c41e8a88 | K3 Rb3 O6 | K3 Rb3 O6 | P-62m | 189 | 0.002139 | 2026-02-22 15:34:31 | 1,064 | 1.799808 | 1.661688 | 1.661597 | 0.13812 | 0.00009 | 0.13821 | 0.13821 | -47.763379 | 0.002695 | 0.002437 | 0.002437 | -48.02243 | 0.009373 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.265578447764069, -0.0014373175836536, -0.0028464441234197], [0.0006321592362123, 6.230829069584784, -3.606625905474228], [0.0036925868953934, 0.0024101447780621, 7.198795109442297]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.448251750496627,0.0,-0.005572219630720109],[0.0042977810756573255,6.229185348939818,-3.6116455802720395],[0.0,0.0,7.20464591]],"pbc":[true,true,true],"a":5.448254600000001,"b":7.2004689,"c":7.20464591,"alpha":120.10490344,"be... | 0.002523 | 0.002695 | [
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-0.... | 7 | 7 | 0.08588 | -0.047355 | 0.099732 | -0.043357 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b5e53c3e51a34fdf84713fdf6e74e34f | Li5 B4 O9 | Li5 B4 O9 | P1 | 1 | 0.006373 | 2026-02-22 22:23:22 | 1,064 | 1.90134 | 1.577984 | 1.617548 | 0.323356 | 0.039564 | 0.283792 | 0.323356 | -120.459577 | 0.594134 | 0.264451 | 0.352509 | -120.253288 | 0.098705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.098409805440382, 0.0574459479553762, 1.3429303169746083], [-0.5488478869861925, 6.944517126573345, 2.005792211599813], [0.2642426835541243, 0.0741220848427389, 5.395655979154743]], "pbc": [true, true, true], "a": 5.27... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.0981669896946595,0.0,1.1467385919398487],[-0.7146166481280304,7.3319881590906295,2.0239203234723457],[0.0,0.0,5.61873276]],"pbc":[true,true,true],"a":5.22554457,"b":7.639697690000001,"c":5.61873276,"alpha":74.63771045,"beta":... | 0.403698 | 0.594134 | [
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-0.080... | 4 | 4 | 0.33116 | 0.434871 | 0.269257 | 0.393994 | crystal-diffusers | test_08-25_11-04/epoch=24-step=0400.ckpt |
cd-251119-3c780d1954304f6593c085c2fe252a02 | Na4 N6 O1 | Na4 N6 O1 | P1 | 1 | 0.007518 | 2026-02-22 13:26:19 | 1,064 | 2.210256 | 2.826157 | 2.466468 | 0.615901 | 0.359689 | 0.256212 | 0.615901 | -56.03339 | 0.483044 | 0.757407 | 0.683933 | -63.760979 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406685903527209, -0.2232549429281061, 1.5627761549807657], [-1.0386136733425753, 6.561234701051916, 0.0315879662245425], [0.1322186054986822, -0.1296340173609071, 6.03152913154286]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.421085575115828,0.0,1.4711429752107639],[-1.0994820974262143,6.34031231949975,0.37853885795177405],[0.0,0.0,6.64132617]],"pbc":[true,true,true],"a":4.65942693,"b":6.446061810000001,"c":6.64132617,"alpha":86.63342292,"beta":71... | 0.641461 | 0.757407 | [
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cd-251023-f1f9721cb9c34971b728b60aac5a9f51 | K5 Se1 O3 F3 | K5 Se1 O3 F3 | P1 | 1 | 0.001143 | 2026-02-22 22:49:40 | 1,064 | 1.599844 | 1.615922 | 1.585876 | 0.016077 | 0.030046 | 0.013969 | 0.030046 | -54.104465 | 0.001531 | 0.001609 | 0.001419 | -54.588692 | 0.021987 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.366924948911276, -0.0488779862193926, -0.0284103760712783], [-0.0460461898754712, 5.093711196349415, -1.6664586209094636], [0.1073055800984622, 0.0194969207035896, 8.584955560292974]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.417460170569746,0.0,-0.0970532278068048],[0.02103680069736833,5.11403267571174,-1.7208872274053761],[0.0,0.0,8.80473258]],"pbc":[true,true,true],"a":5.41832945,"b":5.39585263,"c":8.80473258,"alpha":108.59809314000002,"beta":9... | 0.00152 | 0.001609 | [
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cd-251023-295fa082f7054edcb7e9790a70e50695 | Cs1 K2 Rb2 F6 | Cs1 K2 Rb2 F6 | P1 | 1 | 0.004964 | 2026-02-22 11:31:08 | 1,064 | 1.241237 | 1.364705 | 0.989137 | 0.123468 | 0.375568 | 0.2521 | 0.375568 | -42.19898 | 0.067594 | 0.042647 | 0.148968 | -42.914997 | 0.041096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.961797293452097, 0.0281433335664348, -1.8657589481767836], [2.889943583115292, 5.474597142190416, -3.609876477407151], [-0.0593875977265545, 0.0158901592776977, 7.070072933191395]], "pbc": [true, true, true], "a": 7.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.9972356922473535,0.0,-1.840106862254127],[2.855025572584883,5.514495109699646,-3.661919364830687],[0.0,0.0,7.19478344]],"pbc":[true,true,true],"a":7.23514344,"b":7.209055470000001,"c":7.19478344,"alpha":120.52811130000002,"be... | 0.086403 | 0.148968 | [
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cd-251023-ad916d27de094e9c871f74195c4beffa | K6 O1 F5 | K6 O1 F5 | Pmmm | 47 | 0.007181 | 2026-02-22 19:30:57 | 1,064 | 1.440525 | 1.434929 | 1.462123 | 0.005597 | 0.027194 | 0.021597 | 0.027194 | -48.647816 | 0.003679 | 0.00446 | 0.001539 | -49.319431 | 0.005002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7845128508670514, 0.0009560448712966, -0.0002707443456024], [-0.0016159046299969, 5.374411710173703, 0.0017969475125389], [-6.83045358233e-05, -0.0028033434753823, 11.658199232945945]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8356797319711298,0.0,-0.00024817805655967106],[-0.0030127615387398805,5.458727250018383,0.0030970820683402247],[0.0,0.0,11.63406149]],"pbc":[true,true,true],"a":3.83567974,"b":5.45872896,"c":11.63406149,"alpha":89.96749248,"b... | 0.003226 | 0.00446 | [
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-0... | 8 | 8 | 0.038548 | 0.013431 | 0.039327 | 0.014958 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-0e957542465646829f84538135bd5eca | Na2 Ca1 P1 C1 O7 | Na2 Ca1 P1 C1 O7 | P1 | 1 | 0.007637 | 2026-02-22 18:33:31 | 1,064 | 1.797508 | 1.728773 | 1.354305 | 0.068735 | 0.374468 | 0.443203 | 0.443203 | -78.770615 | 0.125034 | 0.27158 | 0.238203 | -78.760155 | 0.036472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.221083228950771, -0.0317889163682105, -0.4633182216003401], [-2.6563368794813935, 5.087507704438979, 0.3598947104011526], [0.0180112718900822, 0.0602139034323385, 6.451480071015334]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.246170863571689,0.0,-0.48738028373117404],[-2.642236361278764,5.185548765789572,0.32582253545186957],[0.0,0.0,6.58256924]],"pbc":[true,true,true],"a":5.26876155,"b":5.829021299999999,"c":6.58256924,"alpha":86.79569001999998,"... | 0.211606 | 0.27158 | [
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cd-251023-ecf9fb3885ed43e186ba553da1a6a4a5 | Na3 Tl1 C2 O6 | Na6 Tl2 C4 O12 | C2 | 5 | 0.001991 | 2026-02-22 22:17:30 | 1,064 | 1.773785 | 1.774489 | 1.654269 | 0.000704 | 0.120221 | 0.119516 | 0.120221 | -73.335159 | 0.003524 | 0.003381 | 0.002116 | -73.189682 | 0.016797 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218812778457833, -0.019708281335049, 0.6898366871678466], [-2.712420924721584, 4.583256479584505, 0.0381042749320664], [0.0574359850558231, 0.0460546425925718, 7.1619298512722205]], "pbc": [true, true, true], "a": 5.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.3010546469316955,0.0,0.6606830811867666],[-2.736903489691043,4.630823889946955,0.030946590555247927],[0.0,0.0,7.29977371]],"pbc":[true,true,true],"a":5.3420672499999995,"b":5.379231200000001,"c":7.29977371,"alpha":89.67037691... | 0.003007 | 0.003524 | [
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cd-251023-20ca759becda4624aee1c5029b65c9f3 | K2 Na1 N2 O6 | K2 Na1 N2 O6 | P-3m1 | 164 | 0.005046 | 2026-02-22 12:34:52 | 1,064 | 1.630435 | 1.618574 | 1.140745 | 0.011861 | 0.477829 | 0.48969 | 0.48969 | -60.299136 | 0.022785 | 0.024126 | 0.065571 | -60.614105 | 0.022548 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.591387229851134, 0.0055250092595572, 0.0358108992812858], [-2.8041205985764464, 4.833233003704515, -0.0885725246967354], [0.0145463949100539, -0.0248753899074507, 6.0916416941912255]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.655940964577004,0.0,0.024301117389808048],[-2.8412882834694386,4.8936345243806825,-0.06703178084735723],[0.0,0.0,6.49366867]],"pbc":[true,true,true],"a":5.65599317,"b":5.659069819999999,"c":6.49366867,"alpha":90.67868538,"bet... | 0.037494 | 0.065571 | [
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cd-251023-07e6ebd3212144539b5a2ff7ea5f2c59 | K4 P1 O3 F4 | K4 P1 O3 F4 | P1 | 1 | 0.009725 | 2026-02-22 16:58:24 | 1,064 | 1.492391 | 1.462228 | 1.459937 | 0.030164 | 0.002291 | 0.032454 | 0.032454 | -59.836961 | 0.033637 | 0.030159 | 0.062571 | -60.406387 | 0.020411 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.363390926071937, 0.0242176320897433, 0.0245928699719409], [0.1153860828448101, 4.901340088458425, -1.5130198755540798], [0.0314771164178419, -0.0399877809419186, 9.284562010109317]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.424798512708221,0.0,0.006601970393612254],[0.09940646073061692,4.9436874273460365,-1.514041928875096],[0.0,0.0,9.41955878]],"pbc":[true,true,true],"a":5.42480253,"b":5.17129094,"c":9.41955878,"alpha":107.02436405999998,"beta"... | 0.042123 | 0.062571 | [
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-0... | 8 | 8 | 0.232263 | 0.075754 | 0.266494 | 0.083014 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-0ba82163d6904378ab7c2b8fcef284f0 | Cs4 Rb2 F6 | Cs8 Rb4 F12 | Cmcm | 63 | 0.002362 | 2026-02-22 23:35:40 | 1,064 | 1.568503 | 1.57531 | 1.57404 | 0.006807 | 0.00127 | 0.005537 | 0.006807 | -47.632757 | 0.000861 | 0.000889 | 0.000889 | -48.111828 | 0.003664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.147871868875305, -0.0002206075102136, -8.05898906265e-05], [-0.0001732727991607, 6.1395662682957575, -3.5418922514425493], [-0.0004874844482827, 0.011158435590804, 7.114590217263863]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.173018108060963,0.0,0.0004138572957519737],[-0.00022330467553047226,6.234706466665803,-3.5959237069341725],[0.0,0.0,7.2034793]],"pbc":[true,true,true],"a":7.17301812,"b":7.19737675,"c":7.2034793,"alpha":119.97458997,"beta":89... | 0.00088 | 0.000889 | [
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cd-251023-5981ecd1eef549ee913c1340b7f52e26 | Na2 Cl2 O7 | Na4 Cl4 O14 | Cm | 8 | 0.007426 | 2026-02-22 11:01:05 | 1,064 | 1.676485 | 1.641433 | 1.642651 | 0.035052 | 0.001218 | 0.033834 | 0.035052 | -47.469374 | 0.001402 | 0.001249 | 0.001248 | -47.391434 | 0.034082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.633332981865416, 0.0481107805806579, 1.11270847217372], [-1.5914762229999366, 5.698734477655624, 0.4986013797034578], [-0.0173577978868741, 0.0454882461670826, 5.931982671538297]], "pbc": [true, true, true], "a": 4.76... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.676216935869227,0.0,1.1627492591935213],[-1.6549799940015095,5.923322284660966,0.4647227668650428],[0.0,0.0,6.12788746]],"pbc":[true,true,true],"a":4.81860879,"b":6.16771213,"c":6.12788746,"alpha":85.67880088,"beta":76.036487... | 0.0013 | 0.001402 | [
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cd-251023-c841e3d1af3d49489d5bf8eba25af1f6 | Na3 S2 O7 | Na3 S2 O7 | P1 | 1 | 0.008418 | 2026-02-22 16:14:45 | 1,064 | 1.649163 | 1.691949 | 1.616478 | 0.042786 | 0.075472 | 0.032686 | 0.075472 | -66.619481 | 0.006337 | 0.009634 | 0.009991 | -66.408257 | 0.045384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.287410119431422, 0.0975809735148861, -0.3853475628665489], [-2.7284579010964927, 4.702921202559081, 0.6496652110955439], [-0.1956395891031366, 0.0497792999724635, 6.939724693575664]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.501311368142024,0.0,-0.24365461402873348],[-2.9165020618907884,4.807341721794842,0.5574891427357126],[0.0,0.0,7.20803551]],"pbc":[true,true,true],"a":5.50670449,"b":5.6504259,"c":7.20803551,"alpha":84.33780278,"beta":92.53598... | 0.008654 | 0.009991 | [
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cd-251023-73a43dceb4b64e01b381e22b08579ab3 | Zn1 B4 O6 | Zn1 B4 O6 | P-62m | 189 | 0.009843 | 2026-02-22 12:16:16 | 1,064 | 1.764305 | 1.765099 | 1.479528 | 0.000794 | 0.285571 | 0.284777 | 0.285571 | -80.113127 | 0.008587 | 0.00864 | 0.001892 | -80.28154 | 0.005659 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397542071589402, 7.61428164826e-05, 0.033859191428405], [-2.198518954559303, 3.80824495110425, -0.0512258690608434], [0.0126045389364323, -0.0058801949914596, 12.927534088249384]], "pbc": [true, true, true], "a": 4.39... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.412110933952307,0.0,0.03132883166616776],[-2.2058468379201264,3.8210530780181986,-0.050136212695665004],[0.0,0.0,13.62477401]],"pbc":[true,true,true],"a":4.41222216,"b":4.41233731,"c":13.62477401,"alpha":90.65105068,"beta":89... | 0.006373 | 0.00864 | [
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cd-251023-6a4cb499307b4d5984bcad47f47ffbd5 | Cs2 Na3 P1 O4 F2 | Cs2 Na3 P1 O4 F2 | P1 | 1 | 0.002927 | 2026-02-22 23:41:02 | 1,064 | 1.608975 | 1.617437 | 1.605709 | 0.008461 | 0.011728 | 0.003266 | 0.011728 | -62.473091 | 0.001088 | 0.001144 | 0.00109 | -62.363632 | 0.034287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.886529934319133, 7.71340659171e-05, -0.1178222989502453], [0.1342871705088314, 5.533886164897345, -3.3029851522387896], [-0.0097758672277904, -0.0960206875938038, 6.448306115392983]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.994121246117126,0.0,-0.10979852013109548],[0.13338280128535146,5.641633556578765,-3.252276803867578],[0.0,0.0,6.51298604]],"pbc":[true,true,true],"a":5.9951267900000005,"b":6.51330366,"c":6.51298604,"alpha":119.95557021999998... | 0.001107 | 0.001144 | [
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-0.... | 8 | 8 | 0.015323 | -0.000828 | 0.00578 | -0.003379 | crystal-diffusers | test_08-25_11-04/epoch=74-step=1200.ckpt |
cd-251023-fff0b414bf2c4a179c1b1a5aac953b32 | K1 Na2 N3 O6 | K1 Na2 N3 O6 | P1 | 1 | 0.001826 | 2026-02-22 22:20:28 | 1,064 | 1.724504 | 1.512186 | 1.717415 | 0.212319 | 0.205229 | 0.007089 | 0.212319 | -69.149641 | 0.003914 | 0.002381 | 0.003814 | -69.239273 | 0.038778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.345947521626981, -0.0049267934545254, 1.586506371569736], [-5.934815140619974, 3.7944876832167824, -2.710803994815793], [-0.0052871631540147, -0.1486355583558879, 6.4053053236027635]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.468607638453524,0.0,1.6092169667451963],[-6.050878370439973,3.920426409165654,-2.655359849595708],[0.0,0.0,6.4771145]],"pbc":[true,true,true],"a":7.64000519,"b":7.68334616,"c":6.4771145,"alpha":110.21838987,"beta":77.84070509... | 0.00337 | 0.003914 | [
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cd-251109-ccc552eb82ba4444b347d9e163fbced3 | Rb3 N3 O6 | Rb6 N6 O12 | Cm | 8 | 0.001253 | 2026-02-22 14:33:07 | 1,064 | 1.434992 | 1.82801 | 1.555765 | 0.393018 | 0.272245 | 0.120774 | 0.393018 | -68.516635 | 0.001045 | 0.00454 | 0.002314 | -68.743759 | 0.020966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0574909225267985, -0.0022118834267567, 0.0150931667616518], [-0.0207916053170272, 6.068979021511566, -1.979390667838592], [0.0010152495420084, -0.0823243363259919, 10.046926419304132]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.266393046337046,0.0,0.014780772467097598],[-0.01871452711263607,5.93766015639836,-1.9378436749609347],[0.0,0.0,10.08317025]],"pbc":[true,true,true],"a":4.26641865,"b":6.245910380000001,"c":10.08317025,"alpha":108.074779569999... | 0.002633 | 0.00454 | [
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cd-251023-cf5ed1d58bc546869a587f8ec85abb37 | K4 C4 O10 | K4 C4 O10 | Pmc2_1 | 26 | -0.000627 | 2026-02-22 23:11:44 | 1,064 | 1.462908 | 1.674963 | 1.715518 | 0.212055 | 0.040555 | 0.25261 | 0.25261 | -120.063581 | 0.000478 | 0.001403 | 0.001603 | -120.172836 | 0.009492 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4837673734740386, 0.0017087657386923, 0.0053912500927667], [0.0163240008810209, 7.361212339474862, 0.0028826309541196], [0.0017716142262433, -0.0048103545004328, 10.23640583319906]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5400985672798937,0.0,0.004806320026013755],[0.012923071681861069,7.3674008220933915,0.0063584257438048285],[0.0,0.0,10.27457331]],"pbc":[true,true,true],"a":3.5401018300000002,"b":7.3674149,"c":10.27457331,"alpha":89.95055104... | 0.001162 | 0.001603 | [
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cd-251023-6e652a9d1a084acd81bb439ad6498cd2 | K2 Rb4 O1 F5 | K4 Rb8 O2 F10 | C2 | 5 | 0.007348 | 2026-02-22 18:34:27 | 1,064 | 1.489497 | 1.498534 | 1.5176 | 0.009037 | 0.019066 | 0.028103 | 0.028103 | -47.760279 | 0.001343 | 0.001835 | 0.003031 | -48.249092 | 0.011244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.823114717743133, -0.020612376329927, -1.1220171744353353], [-3.7359622259532586, 5.709561842080103, -1.1269320601856598], [0.0218222032155033, 0.0429730417956025, 6.847203520334154]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.853383104743523,0.0,-1.1608282611643523],[-3.7355343189292816,5.7454681749783365,-1.168158433322957],[0.0,0.0,6.95101711]],"pbc":[true,true,true],"a":6.950998650000001,"b":6.9519217,"c":6.95101711,"alpha":99.67352479,"beta":9... | 0.00207 | 0.003031 | [
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cd-251023-e32aeaec3f79450b8c6da139f913d88e | Rb5 As1 O4 F2 | Rb5 As1 O4 F2 | P31m | 157 | 0.004257 | 2026-02-22 14:04:27 | 1,064 | 1.565376 | 1.572038 | 1.571847 | 0.006662 | 0.000191 | 0.006471 | 0.006662 | -56.164309 | 0.001437 | 0.001527 | 0.001527 | -56.467896 | 0.004456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.63902933525662, -0.0005936699406911, -0.0135348460225921], [0.0076724525384853, 6.3039715929741025, -3.6547381791733446], [-0.0055699231159298, 0.0020011071535647, 7.2721557649389155]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.712922268863992,0.0,-0.008468133810566606],[0.0054917959571573645,6.355826423051662,-3.677647786769974],[0.0,0.0,7.31426956]],"pbc":[true,true,true],"a":6.71292761,"b":7.34313645,"c":7.31426956,"alpha":120.05479017000002,"bet... | 0.001497 | 0.001527 | [
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cd-251120-b8ce0c556a5b4fe49a0dc1288926aed9 | K1 Li2 C5 O10 | K1 Li2 C5 O10 | P1 | 1 | 0.008684 | 2026-02-22 10:55:05 | 1,064 | 1.53662 | 1.69588 | 1.645998 | 0.15926 | 0.049883 | 0.109377 | 0.15926 | -125.382908 | 0.001464 | 0.003184 | 0.002795 | -125.437431 | 0.037046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.535039796427051, -0.0395827867396246, -1.301593965469038], [-0.0836790041634529, 6.264375177953361, -2.0938862314878564], [-0.3065981946578417, -0.1047287525487417, 8.973175900142284]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.686871125100401,0.0,-1.1625272259639932],[-0.08417294382665225,6.426141021414419,-2.055545618162841],[0.0,0.0,9.1175867]],"pbc":[true,true,true],"a":4.82889537,"b":6.747417379999999,"c":9.1175867,"alpha":107.7366172,"beta":10... | 0.002481 | 0.003184 | [
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cd-251023-df9c8e50130348f3beef420a3f04e32b | Li4 C2 O6 | Li4 C2 O6 | Imm2 | 44 | 0.000725 | 2026-02-22 20:32:21 | 1,064 | 1.653482 | 1.606207 | 1.64475 | 0.047275 | 0.038543 | 0.008732 | 0.047275 | -78.586019 | 0.00121 | 0.001058 | 0.001246 | -78.63504 | 0.004656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640387417994979, -0.0095590662047989, -1.2106786919106172], [-1.556164687620712, 4.3747436700874225, -1.1997075349123736], [-0.0147158596919905, -0.0315375164956759, 5.805572593707472]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.689642366209888,0.0,-1.214244463641521],[-1.5613802686601501,4.4285453409001025,-1.1949189887095708],[0.0,0.0,5.87965818]],"pbc":[true,true,true],"a":4.84428892,"b":4.84538477,"c":5.87965818,"alpha":104.27698324,"beta":104.51... | 0.001171 | 0.001246 | [
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cd-251023-bd73ebdcef5c498aae8e5aaf3bdfd85c | Cs3 Rb7 F8 | Cs6 Rb14 F16 | Amm2 | 38 | 0.002662 | 2026-02-22 16:27:00 | 1,064 | 1.507529 | 1.515591 | 1.942049 | 0.008062 | 0.426458 | 0.43452 | 0.43452 | -64.998975 | 0.03383 | 0.024842 | 0.043073 | -66.045555 | 0.020605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.836331586430193, 0.0001635118060064, -1.1605275452818873], [0.0004691638180265, 5.950398084327393, 0.0001094681946453], [0.0031508456434762, -0.0005795708161307, 15.266596822445328]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.863684192426778,0.0,-1.1653441332910333],[0.0003495436188946735,5.978116590345883,0.0003358696959535318],[0.0,0.0,15.31402505]],"pbc":[true,true,true],"a":5.97836259,"b":5.978116609999999,"c":15.31402505,"alpha":89.9967809400... | 0.033915 | 0.043073 | [
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cd-251023-676e5f0436b8468db554481f2ed645ab | Na3 N2 O6 | Na3 N2 O6 | P-1 | 2 | 0.00426 | 2026-02-22 11:40:27 | 1,064 | 1.040183 | 1.631887 | 0.662067 | 0.591703 | 0.96982 | 0.378116 | 0.96982 | -60.597215 | 0.347823 | 0.056162 | 0.797955 | -60.587692 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.896455946781708, -0.0565255204031315, -1.8156593202031832], [-2.7824466189992214, 4.471067006803111, 0.1356506964958201], [-0.2734596151680743, -0.3432223395844554, 6.0652468410160205]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.917559516358601,0.0,-1.6454790484862318],[-2.6789329425854493,4.717087314758536,0.2884240624677557],[0.0,0.0,6.24000542]],"pbc":[true,true,true],"a":5.18555618,"b":5.432382799999999,"c":6.24000542,"alpha":86.95653713,"beta":1... | 0.400647 | 0.797955 | [
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cd-251023-85631186a09d4493b78120ea8eee04f6 | Na4 S4 O10 | Na4 S4 O10 | Pm | 6 | 0.007242 | 2026-02-22 11:46:51 | 1,064 | 1.665025 | 1.839984 | 1.740087 | 0.174959 | 0.099897 | 0.075062 | 0.174959 | -97.865341 | 0.002973 | 0.006467 | 0.002011 | -97.694603 | 0.062864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.087789077104761, 0.0399458471742514, 0.0005505509344484], [0.4714252398771754, 5.767125677718696, 0.0239738899222844], [-0.001597602869312, -0.0205433932611337, 9.675122942053575]], "pbc": [true, true, true], "a": 5.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.329503181118253,0.0,0.0013808337056598098],[0.4463595280280811,5.948509996189078,0.03689015888062529],[0.0,0.0,9.82149803]],"pbc":[true,true,true],"a":5.329503360000001,"b":5.96534734,"c":9.82149803,"alpha":89.64567631,"beta"... | 0.003817 | 0.006467 | [
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-0.... | 8 | 8 | 0.124292 | 0.005447 | 0.145129 | 0.011263 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-2284592bcc97443192df8f988ff3a71f | Na2 P2 O5 F3 | Na2 P2 O5 F3 | Pm | 6 | 0.007479 | 2026-02-22 17:50:55 | 1,064 | 1.771532 | 1.383676 | 1.453506 | 0.387856 | 0.06983 | 0.318026 | 0.387856 | -70.183536 | 0.138298 | 0.086942 | 0.262641 | -70.337341 | 0.055249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.01844647995238, 0.0122118750464348, 0.0210926496374196], [0.0278380533749162, 5.088229887718119, -0.0324603403566809], [0.0049666684322298, 0.0046200409117145, 6.6009644796640154]], "pbc": [true, true, true], "a": 5.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.303058810733184,0.0,0.017251106386027674],[0.016252420002975318,5.378350897853167,-0.03611115031535651],[0.0,0.0,6.60355357]],"pbc":[true,true,true],"a":5.30308687,"b":5.37849668,"c":6.60355357,"alpha":90.38468594000001,"beta... | 0.162627 | 0.262641 | [
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cd-251023-871aa13014b449c18ebbafe8e6153a47 | K1 Rb2 C2 O5 F2 | K2 Rb4 C4 O10 F4 | Cm | 8 | 0.006024 | 2026-02-22 15:19:57 | 1,064 | 1.607232 | 1.801961 | 1.631979 | 0.194728 | 0.169981 | 0.024747 | 0.194728 | -70.92998 | 0.038669 | 0.053497 | 0.034008 | -71.148293 | 0.022049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.322466446235244, -0.0231699052948106, -0.1267964121722911], [-0.0255583956262382, 5.588373765900023, -1.8533233297720493], [-0.1793887988824935, -0.0853154999975106, 9.084476948022441]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.381314411034481,0.0,-0.04506519170318443],[-0.031583000570419024,5.5888014496200515,-1.8673832623720634],[0.0,0.0,9.40629264]],"pbc":[true,true,true],"a":4.381546169999999,"b":5.89260718,"c":9.40629264,"alpha":108.47571774,"b... | 0.042058 | 0.053497 | [
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cd-251104-e109bfd7841b42238ecd8f539ebb2bfd | Rb6 F6 | Rb4 F4 | Fm-3m | 225 | 0.000014 | 2026-02-22 23:40:22 | 1,064 | 1.484655 | 1.484823 | 1.48479 | 0.000168 | 0.000034 | 0.000135 | 0.000168 | -48.396234 | 0.00064 | 0.00064 | 0.00064 | -49.024078 | 0.000446 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.028534506486211, 0.0005416051309005, -0.0003878873684001], [0.0006810903616423, 5.701838600704044, -0.001579513455446], [-0.0009894946939175, 0.0010637128829764, 12.09929216085331]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.074093489579029,0.0,-0.000058567452477707656],[-0.00008625177901333372,5.759743426099221,-0.0021011665216327706],[0.0,0.0,12.21548112]],"pbc":[true,true,true],"a":4.07409349,"b":5.75974381,"c":12.21548112,"alpha":90.02090162,... | 0.00064 | 0.00064 | [
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cd-251023-b3aad5d8dd514a48895eea53cd167237 | Na2 P3 N3 O4 | Na2 P3 N3 O4 | P1 | 1 | 0.003483 | 2026-02-22 23:45:31 | 1,064 | 1.693518 | 1.733956 | 1.709269 | 0.040438 | 0.024686 | 0.015752 | 0.040438 | -80.943711 | 0.001358 | 0.001644 | 0.001375 | -80.812492 | 0.057085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8789714927588115, 0.0621999245488998, -1.1386546197379754], [0.5598601582080165, 4.932209708792513, -0.0586541996121258], [-0.0591502880213601, -0.1048602036761959, 7.096511158674454]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.02642619864524,0.0,-1.1168675302791302],[0.5307891389867744,5.00885037727324,0.0190273672428081],[0.0,0.0,7.22177712]],"pbc":[true,true,true],"a":5.1490148,"b":5.03693173,"c":7.22177712,"alpha":89.78356061000001,"beta":102.52... | 0.001459 | 0.001644 | [
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cd-251023-1fd16b971c8742d187164d91615571cc | K5 Rb1 O6 | K10 Rb2 O12 | Amm2 | 38 | 0.003703 | 2026-02-22 18:41:22 | 1,064 | 1.775671 | 1.637072 | 1.634352 | 0.138598 | 0.002721 | 0.141319 | 0.141319 | -48.04225 | 0.002506 | 0.002352 | 0.002264 | -48.339088 | 0.008795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.071555406358611, -0.002790915670089, 0.0024850052877971], [0.0117865642283823, 6.279877754673672, -3.4030893776106512], [-0.0003551165186514, -0.0449891062762784, 7.145114666448713]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.201890641750214,0.0,0.002771387711439723],[0.015432228984468348,6.272243124768621,-3.357870609781107],[0.0,0.0,7.13305719]],"pbc":[true,true,true],"a":5.20189138,"b":7.114532099999999,"c":7.13305719,"alpha":118.16247707,"beta... | 0.002374 | 0.002506 | [
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cd-251023-b8cb89c32d7f43a18296d1497edea540 | K3 Na2 Li1 F6 | K3 Na2 Li1 F6 | Pmm2 | 25 | 0.008373 | 2026-02-22 19:35:44 | 1,064 | 1.401107 | 1.412197 | 1.401107 | 0.01109 | 0.01109 | 0 | 0.01109 | -50.792754 | 0.000535 | 0.000602 | 0.000571 | -51.104977 | 0.012871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7247916979337625, 0.0005032636599535, -0.0021358449122116], [0.0002174058905678, 4.200167123001759, 0.0046059716127895], [-0.0044129878149968, -0.00830263534915, 12.409101875912581]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7471614378766644,0.0,-0.0008309043447347385],[-0.0003509484617514186,4.262984271201802,0.007554858210020795],[0.0,0.0,12.65209961]],"pbc":[true,true,true],"a":3.74716153,"b":4.26299098,"c":12.65209961,"alpha":89.89846056,"bet... | 0.000569 | 0.000602 | [
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cd-251023-22c63467cd8b43228ee7514a4ee31b26 | Na1 Ca2 C2 O6 F1 | Na1 Ca2 C2 O6 F1 | P1 | 1 | 0.007249 | 2026-02-22 17:21:53 | 1,064 | 1.556856 | 1.598124 | 1.491375 | 0.041268 | 0.106749 | 0.065481 | 0.106749 | -82.465426 | 0.001156 | 0.001345 | 0.000872 | -82.518776 | 0.046566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.824983160263434, 0.0755696595179109, -1.708341147734894], [-2.128813347177919, 4.322033172949167, 1.2515857748706716], [-0.3115717087022205, -0.0655759075696491, 9.383404309774647]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.876626405474752,0.0,-1.581702729151429],[-2.1931180280196148,4.423420712915741,1.2361775782502458],[0.0,0.0,9.58380882]],"pbc":[true,true,true],"a":5.12672104,"b":5.08965151,"c":9.58380882,"alpha":75.9433821,"beta":107.970140... | 0.001124 | 0.001345 | [
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cd-251023-5dbfc3f500d0473888fe87bb2ec7bd8f | Na3 C2 O6 | Na3 C2 O6 | P-1 | 2 | 0.000531 | 2026-02-22 13:00:21 | 1,064 | 1.959369 | 2.027709 | 1.842686 | 0.06834 | 0.185024 | 0.116683 | 0.185024 | -69.666853 | 0.106897 | 0.162499 | 0.138168 | -69.611465 | 0.034232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0261507876448555, -0.0601019868768742, -1.6000312861751598], [-2.9814532178845354, 4.41142011293522, -0.1383998888118091], [-0.1566223118481511, -0.0660448230386524, 6.143857633455592]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.129408580184552,0.0,-1.5049264397422555],[-3.002504860906373,4.490191563358652,-0.17114850855935745],[0.0,0.0,6.28751242]],"pbc":[true,true,true],"a":5.34561839,"b":5.40427123,"c":6.28751242,"alpha":91.81481030000002,"beta":1... | 0.135854 | 0.162499 | [
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cd-251023-0ac96ebae5af46beb0040c0a73a4b10c | Na5 S1 O6 | Na5 S1 O6 | P1 | 1 | 0.009462 | 2026-02-22 22:25:26 | 1,064 | 1.564234 | 0.957809 | 0.401969 | 0.606424 | 0.55584 | 1.162264 | 1.162264 | -58.313232 | 0.005146 | 0.206878 | 0.916613 | -57.787258 | 0.033157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7596108026182335, -0.0051244102901217, 0.0066877307488498], [-0.0072810786504326, 5.946375721214616, -3.3534256193137515], [0.0050341732207601, -0.2405920201402519, 6.24888639200893]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.866860314667229,0.0,0.0031126021458638495],[0.0012064064121092995,5.795538919684416,-3.336800428947832],[0.0,0.0,6.64341982]],"pbc":[true,true,true],"a":4.86686131,"b":6.687489059999999,"c":6.64341982,"alpha":119.93132561,"be... | 0.376212 | 0.916613 | [
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-0.1081... | 8 | 8 | 0.060075 | 0.015398 | 0.039207 | 0.006346 | crystal-diffusers | test_08-25_11-04/epoch=74-step=1200.ckpt |
cd-251023-eb88b14c6eea4ad29d00eeb465c4c705 | Li2 B3 O4 F3 | Li2 B3 O4 F3 | P1 | 1 | 0.004748 | 2026-02-22 17:11:34 | 1,064 | 1.531699 | 1.484284 | 1.546415 | 0.047414 | 0.062131 | 0.014717 | 0.062131 | -80.446777 | 0.00062 | 0.000472 | 0.000679 | -80.638855 | 0.050964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175789308967676, -0.0466659816987407, 1.536528626187022], [0.6256054205236232, 4.474821069390566, 2.1776949627618905], [0.0586384005890397, 0.160746305077215, 6.6039528808507075]], "pbc": [true, true, true], "a": 4.44... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.194604407731659,0.0,1.5066311707279185],[0.7050969575321127,4.703754208784468,2.069039214676423],[0.0,0.0,6.63433915]],"pbc":[true,true,true],"a":4.4569769599999995,"b":5.186847659999999,"c":6.63433915,"alpha":66.490501379999... | 0.00059 | 0.000679 | [
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-0.1151... | 4 | 4 | 0.03751 | 0.002329 | 0.014363 | 0.001331 | crystal-diffusers | test_08-25_11-04/epoch=24-step=0400.ckpt |
cd-251023-eb832111f9ef4ae9a68b6d8b0f772c37 | Na2 P2 O5 F2 | Na2 P2 O5 F2 | P1 | 1 | 0.001321 | 2026-02-22 11:34:03 | 1,064 | 1.483948 | 1.525844 | 1.533004 | 0.041897 | 0.00716 | 0.049056 | 0.049056 | -67.492635 | 0.000674 | 0.000786 | 0.000815 | -67.598755 | 0.037993 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.701252768174872, 0.0510822969715679, -1.306968827801418], [-1.5779197948966344, 5.1937240861775456, -1.1869512037850367], [-0.0142192403796486, 0.0142166568054034, 6.412462619412426]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.029981880441538,0.0,-1.3029888179456626],[-1.7536581664665027,5.297564691600628,-1.2099378383413415],[0.0,0.0,6.44963527]],"pbc":[true,true,true],"a":5.19600785,"b":5.7099438,"c":6.44963527,"alpha":102.23372805,"beta":104.522... | 0.000759 | 0.000815 | [
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cd-251023-07b3fbdb75b2446c844616cdd390925b | Li6 B1 O4 F1 | Li6 B1 O4 F1 | P1 | 1 | 0.00766 | 2026-02-22 19:24:06 | 1,064 | 1.558654 | 1.643169 | 1.63701 | 0.084515 | 0.006159 | 0.078357 | 0.084515 | -66.007658 | 0.001155 | 0.001947 | 0.001588 | -66.098991 | 0.039886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0147805283395086, 0.0424397145101316, -0.2155113404843121], [-0.7415120857156913, 4.736188630739514, -0.5309932610684838], [0.0348427211129205, -0.2893713029059302, 8.309384205396103]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0328389778149183,0.0,-0.23522358980497876],[-0.7997491088981254,4.834073105234218,-0.3786229815983376],[0.0,0.0,8.59995164]],"pbc":[true,true,true],"a":3.04194714,"b":4.91438875,"c":8.59995164,"alpha":94.41866093,"beta":94.43... | 0.001564 | 0.001947 | [
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cd-251023-d9352956a3dd4ce5890b6cefa790fecf | Na2 S2 O6 F2 | Na2 S2 O6 F2 | Pmn2_1 | 31 | 0.000372 | 2026-02-22 23:51:49 | 1,064 | 1.511423 | 1.573881 | 1.558108 | 0.062457 | 0.015773 | 0.046685 | 0.062457 | -65.422834 | 0.000695 | 0.00089 | 0.000834 | -65.555573 | 0.044649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.787211203758874, 0.0151174755780616, -0.0006661845505471], [-0.0261010835950748, 5.216124641874089, 0.0066117935796469], [0.008133016470378, -0.000547279468281, 6.640744101448456]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.055788637037351,0.0,-0.006968898839973957],[-0.045087248894571684,5.458191899888716,0.007141858618073941],[0.0,0.0,6.67290043]],"pbc":[true,true,true],"a":5.0557934399999995,"b":5.458382790000001,"c":6.67290043,"alpha":89.925... | 0.000806 | 0.00089 | [
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cd-251116-144fa1ebe49448a285db7cf055c00e64 | Na6 S2 O8 F2 | Na3 S1 O4 F1 | P1 | 1 | 0.004351 | 2026-02-22 16:30:54 | 1,064 | 1.549645 | 1.563618 | 1.546545 | 0.013972 | 0.017073 | 0.003101 | 0.017073 | -94.578901 | 0.000807 | 0.000831 | 0.000808 | -94.436523 | 0.02726 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.762022558690119, -0.0243581583958437, -0.1799932911321987], [-0.041772269011139, 5.079534955998951, 0.0844643928251208], [0.0945508802561102, 0.065957779430978, 8.982005036893932]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.872201396886734,0.0,-0.2385228620144309],[-0.018442204472811835,5.086013477404118,0.049292259659594904],[0.0,0.0,9.32193925]],"pbc":[true,true,true],"a":4.878036449999999,"b":5.086285770000001,"c":9.32193925,"alpha":89.444725... | 0.000815 | 0.000831 | [
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cd-251109-037fcb52f04240879c4f30d5bfc39021 | Sr2 C4 O10 F2 | Sr2 C4 O10 F2 | P2_1 | 4 | 0.008554 | 2026-02-22 12:43:01 | 1,064 | 1.941257 | 1.488384 | 1.865667 | 0.452873 | 0.377282 | 0.07559 | 0.452873 | -125.174455 | 0.3924 | 0.155202 | 0.163132 | -125.80899 | 0.038209 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1519320177030945, -0.024111546682853, -0.0077503100395175], [-0.3941481663463333, 6.523591428321199, 0.0109943969674601], [0.0040795855432403, -0.0075928774420784, 8.001298363650811]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.242438195718306,0.0,-0.010363885961684194],[-0.36985494635323474,6.694819768108968,0.017229626769072633],[0.0,0.0,7.83505693]],"pbc":[true,true,true],"a":5.24244844,"b":6.705050429999999,"c":7.83505693,"alpha":89.852769789999... | 0.236911 | 0.3924 | [
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cd-251023-3278d40a6e874754b0b42efc6b831dc7 | K2 P2 O3 F4 | K2 P2 O3 F4 | P1 | 1 | 0.003563 | 2026-02-22 12:25:15 | 1,064 | 1.491141 | 1.561634 | 1.521841 | 0.070493 | 0.039793 | 0.030701 | 0.070493 | -61.464989 | 0.000872 | 0.001217 | 0.001084 | -61.915607 | 0.030412 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5899346309177504, -0.0084827804568505, -0.8799511151441045], [0.1218293163855193, 5.9060336448589945, 0.134869064882909], [-0.2071366893051154, 0.0533040963633089, 7.322784929022728]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.633137915132731,0.0,-0.7717373027830736],[0.13049099293187144,5.9409320868430795,0.0982667865254729],[0.0,0.0,7.52098427]],"pbc":[true,true,true],"a":4.69697194,"b":5.94317746,"c":7.52098427,"alpha":89.05260633,"beta":99.4568... | 0.001058 | 0.001217 | [
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cd-251023-10edd8c6de8343e9800cdbea38ff17f7 | Li5 B1 O3 F3 | Li5 B1 O3 F3 | Pm | 6 | 0.008974 | 2026-02-22 13:24:47 | 1,064 | 1.454561 | 1.672803 | 2.038472 | 0.218241 | 0.365669 | 0.58391 | 0.58391 | -65.706748 | 0.035337 | 1.380677 | 1.234896 | -65.960808 | 0.013468 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0335633472779144, -0.0080710253781849, 0.0094644116296182], [0.0605806095420678, 5.6657035402995035, -1.243575126717487], [-0.0045000571896084, 0.0086891126670014, 6.97155633574865]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9958057992264657,0.0,0.011825793597758618],[0.07377436750454963,5.740718984632561,-1.2798011772014695],[0.0,0.0,7.13442496]],"pbc":[true,true,true],"a":2.99582914,"b":5.88210746,"c":7.13442496,"alpha":102.56665732,"beta":89.7... | 0.883637 | 1.380677 | [
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cd-251023-8d6d1e1f3a014367b5e7f2ff7fcc8b91 | Cs3 Rb3 F6 | Cs6 Rb6 F12 | Amm2 | 38 | 0.002642 | 2026-02-22 16:09:27 | 1,064 | 1.551773 | 1.556952 | 1.558301 | 0.005179 | 0.001348 | 0.006527 | 0.006527 | -47.719458 | 0.000838 | 0.000835 | 0.000834 | -48.215107 | 0.005437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.084968665819001, 0.0007640597655502, 0.0017083327853406], [-0.0005878172513107, 6.084987846264959, -3.4957008501200013], [-0.0006610567895358, 0.0191147952910052, 7.017688899604947]], "pbc": [true, true, true], "a": 7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.1114495210476125,0.0,0.0024117397651438597],[-0.0015797068188316546,6.16952471600395,-3.566311145880999],[0.0,0.0,7.12570214]],"pbc":[true,true,true],"a":7.111449930000001,"b":7.12612187,"c":7.12570214,"alpha":120.03017979999... | 0.000836 | 0.000838 | [
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cd-251023-e845b821e0084a9f9b14b437f185e444 | Rb3 N9 | Rb2 N6 | C2/m | 12 | 0.000148 | 2026-02-22 18:52:27 | 1,064 | 1.40961 | 1.933578 | 1.725459 | 0.523968 | 0.208118 | 0.315849 | 0.523968 | -79.578415 | 0.000603 | 0.004732 | 0.003188 | -79.614227 | 0.005124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.471157363581581, 0.0003019903508359, -0.0008135275510062], [-2.232893283836936, 5.286649366491342, -1.6466052677906249], [6.67180784358e-05, 0.0034658539613795, 11.999139534913759]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4955594117882285,0.0,-0.000838576969496889],[-2.2454322400181215,5.3589493383861315,-1.6482541626345486],[0.0,0.0,12.00044177]],"pbc":[true,true,true],"a":4.49555949,"b":6.039622979999999,"c":12.00044177,"alpha":105.837311690... | 0.002841 | 0.004732 | [
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0.055096... | 8 | 8 | 0.578443 | 0.045116 | 0.576627 | 0.042662 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-056e5bd7e9ee4f0daeb984346f506394 | Cs2 I4 O12 | Cs2 I4 O12 | P1 | 1 | 0.00744 | 2026-02-22 11:38:12 | 1,064 | 2.088686 | 2.065151 | 2.18633 | 0.023535 | 0.121179 | 0.097644 | 0.121179 | -76.650908 | 0.099536 | 0.183159 | 0.159491 | -76.937019 | 0.073986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7492753213634895, -0.2033293555353108, 0.3388116842876502], [-2.2388532679391635, 6.972183115590022, -1.8034528122058877], [-0.463747138099955, -0.102616230720277, 10.442197890052038]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.287359074777177,0.0,0.6250211732588437],[-2.299600791830017,6.9168343765084765,-1.8810782515669033],[0.0,0.0,10.66617296]],"pbc":[true,true,true],"a":6.318349120000001,"b":7.52789592,"c":10.66617296,"alpha":104.47047121,"beta... | 0.147395 | 0.183159 | [
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cd-251207-9403f990c6304c2196ecd3fc715f589e | B6 N6 | B6 N6 | P3m1 | 156 | 0.000143 | 2026-02-22 22:54:28 | 1,064 | 2.203071 | 2.203094 | 1.691804 | 0.000023 | 0.511289 | 0.511267 | 0.511289 | -105.481033 | 0.004585 | 0.004584 | 0.001153 | -105.383453 | 0.015239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5094437600479753, -0.0001352838615997, -0.0272945919612984], [-1.2543603352880834, 2.1732411060818384, 0.0378903404321053], [0.0496474327395412, -0.0329283822313764, 20.811825071003163]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.5122331622655674,0.0,-0.037892103672591625],[-1.2556604572624548,2.175647707782215,0.050540461144203755],[0.0,0.0,23.61612793]],"pbc":[true,true,true],"a":2.51251891,"b":2.51250482,"c":23.61612793,"alpha":88.84738512000001,"b... | 0.003441 | 0.004585 | [
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-0.0187793... | 2 | 2 | 0.39714 | 0.01034 | 0.417018 | 0.009665 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=269-step=10530.ckpt |
cd-251023-3414537a4c7f4a1fb01a9dd91b0be50a | Rb1 Na1 B2 F8 | Rb2 Na2 B4 F16 | C2/m | 12 | 0.000143 | 2026-02-22 15:37:11 | 1,064 | 1.334204 | 1.334991 | 1.338992 | 0.000787 | 0.004002 | 0.004788 | 0.004788 | -65.960487 | 0.000262 | 0.000262 | 0.000261 | -66.447296 | 0.010554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.078655230564294, -0.0003406433812654, -0.2019881583732225], [2.2577633672238506, 4.552396446675704, -0.1995762318482295], [-0.0039175006352009, -0.0148274871764718, 8.225391079305671]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.147639082168911,0.0,-0.2013266748295043],[2.2890043691321873,4.629259219986879,-0.19192865938503412],[0.0,0.0,8.29887734]],"pbc":[true,true,true],"a":5.151574570000001,"b":5.16782532,"c":8.29887734,"alpha":92.12840625,"beta":... | 0.000262 | 0.000262 | [
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-0.1492... | 4 | 4 | -0.004918 | -0.000151 | -0.00693 | 0.000462 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251101-0a9802b446dd459ea93ca7b708cf64f2 | Rb6 F5 | Rb6 F5 | Pmmm | 47 | 0.003173 | 2026-02-22 12:40:22 | 1,064 | 1.483377 | 1.895287 | 2.169817 | 0.41191 | 0.27453 | 0.68644 | 0.68644 | -40.750549 | 0.002932 | 0.072891 | 0.125725 | -41.407368 | 0.017983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0768707701395375, -0.0007230169092143, 0.0053185247811707], [-0.0003390775883981, 5.759223097139016, -0.0009389969737147], [-0.0071657177902834, 0.0029462827591617, 12.617176159013196]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.152629264406146,0.0,0.007633241114589582],[0.0006935106594983565,5.7816988859597025,-0.002287318886742763],[0.0,0.0,12.5636574]],"pbc":[true,true,true],"a":4.15263628,"b":5.781699380000001,"c":12.5636574,"alpha":90.02266699,"... | 0.067183 | 0.125725 | [
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-0.1557... | 8 | 8 | 0.704256 | 0.115618 | 0.675344 | 0.101902 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251112-de0b8821208344d78191a57e551aa733 | Rb3 Na1 S2 O6 | Rb3 Na1 S2 O6 | Pm | 6 | 0.008591 | 2026-02-22 15:17:00 | 1,064 | 1.621142 | 1.67878 | 1.672275 | 0.057638 | 0.006505 | 0.051133 | 0.057638 | -62.031123 | 0.001542 | 0.001727 | 0.001794 | -62.267498 | 0.023156 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.732259282534905, -0.0042174722025521, -0.4895735136789811], [-0.017123001942477, 5.894179957427346, 0.0026121019485557], [-0.0514246784525752, 0.0065415131781396, 8.691653598758315]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.663482603919581,0.0,-0.47923237706428184],[-0.012111819968827755,5.887165205442861,-0.0017683662051690221],[0.0,0.0,9.01136502]],"pbc":[true,true,true],"a":4.68804156,"b":5.88717793,"c":9.01136502,"alpha":90.01721027,"beta":9... | 0.001688 | 0.001794 | [
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-0.102... | 8 | 8 | 0.00642 | 0.015238 | 0.012738 | 0.012215 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-6e82883473bb426897952a46182555f6 | K1 Te2 I3 O12 | K1 Te2 I3 O12 | P1 | 1 | 0.004747 | 2026-02-22 23:11:17 | 1,064 | 2.194121 | 2.114513 | 2.227358 | 0.079608 | 0.112845 | 0.033238 | 0.112845 | -82.432508 | 0.008067 | 0.008087 | 0.011179 | -82.726089 | 0.026807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.749278501246092, 0.0039205980112847, -0.928649990418229], [-2.2859307796652146, 7.094665587315213, 0.5960067200717309], [-0.0581745736362563, -0.0522399743930714, 7.438099216993841]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.830512799507135,0.0,-0.8813010753629195],[-2.3087673541134017,7.262775211587849,0.6338251952178037],[0.0,0.0,7.49068781]],"pbc":[true,true,true],"a":6.8871326900000005,"b":7.647224649999999,"c":7.49068781,"alpha":85.245697860... | 0.009111 | 0.011179 | [
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-0.110362... | 7 | 7 | 0.205379 | -0.04159 | 0.21132 | -0.04508 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
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