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cd-251023-baf2e22cb35b41c697de4f9937b07cdb | Ba1 C2 O5 | Ba1 C2 O5 | P1 | 1 | 0.006854 | 2026-02-20 07:15:01 | 1,064 | 1.830247 | 1.672753 | 1.67881 | 0.157494 | 0.006057 | 0.151437 | 0.157494 | -59.955716 | 0.001912 | 0.001226 | 0.001281 | -59.953026 | 0.023354 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.11389198109867, -0.0236402362068423, 1.3014174854399894], [-3.4649894223855893, 3.8785039243575414, -0.5740031501983279], [0.1031238261706679, 0.13262233688004, 4.883228110535848]], "pbc": [true, true, true], "a": 6.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.02037992274172,0.0,1.2138541409566226],[-3.37773428816025,3.9396387740270873,-0.6263428722470992],[0.0,0.0,5.03481713]],"pbc":[true,true,true],"a":6.14153208,"b":5.22705921,"c":5.03481713,"alpha":96.88211890000001,"beta":78.6... | 0.001473 | 0.001912 | [
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cd-251104-c8c4f2cb2e014cc8a52f8511bfb31cd9 | Rb4 F3 | Rb4 F3 | Pm | 6 | 0.006957 | 2026-02-20 05:08:42 | 1,064 | 1.692558 | 1.451829 | 2.003753 | 0.240728 | 0.551924 | 0.311195 | 0.551924 | -24.653316 | 0.032436 | 0.002927 | 0.065777 | -25.108404 | 0.053091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4556725056720015, -3.7374410463e-06, 2.1703945260091815], [0.0005451533684144, 4.0869809917246025, -0.0008669298149], [0.2516596790501799, -0.004421872674061, 15.233718309435535]], "pbc": [true, true, true], "a": 4.08... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4191846594835287,0.0,2.2287832858880816],[-0.00018577943550769134,4.081521193895636,0.00031136251099512786],[0.0,0.0,16.04497624]],"pbc":[true,true,true],"a":4.08145791,"b":4.081521210000001,"c":16.04497624,"alpha":89.9956291... | 0.033713 | 0.065777 | [
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cd-251023-dcf9baf45e424e07b13d41b80f679e44 | K1 Rb1 C1 O3 | K1 Rb1 C1 O3 | Pm | 6 | 0.008636 | 2026-02-20 01:01:26 | 1,064 | 1.474483 | 1.603497 | 1.592734 | 0.129014 | 0.010763 | 0.118251 | 0.129014 | -36.309324 | 0.000712 | 0.001528 | 0.001381 | -36.3787 | 0.039952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7357740885363193, 0.0163362550520925, -0.2113156754895331], [-0.0129854903849981, 5.709072296399483, -0.0374649612206791], [0.0237760740617972, -0.0019885328032921, 5.629527418396269]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8309867893190477,0.0,-0.2283416589962177],[-0.03919633926298297,5.942406865432939,-0.03533897896252982],[0.0,0.0,5.65903559]],"pbc":[true,true,true],"a":3.8377857800000004,"b":5.942641209999999,"c":5.65903559,"alpha":90.34072... | 0.001207 | 0.001528 | [
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cd-251023-eb05b6daefb14b368d5dbb9e4bbaa59d | Na4 C3 O9 | Na4 C3 O9 | P1 | 1 | 0.001124 | 2026-02-20 03:11:35 | 1,064 | 2.166335 | 1.792507 | 1.555374 | 0.373828 | 0.237133 | 0.610961 | 0.610961 | -102.038461 | 0.198769 | 0.13668 | 0.053749 | -101.972672 | 0.037779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.220212438800803, 0.0455758045939112, 0.0652810741153761], [0.682156387046964, 6.175203461822415, -0.4308585660037156], [0.0476959868551277, 0.0552727584566753, 6.6009195106043785]], "pbc": [true, true, true], "a": 5.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.304367768987584,0.0,0.028712743131080597],[0.6413853834068133,6.38558438450961,-0.5027211940870138],[0.0,0.0,6.7972257]],"pbc":[true,true,true],"a":5.30444548,"b":6.437374599999999,"c":6.7972257,"alpha":94.47902487,"beta":89.... | 0.129733 | 0.198769 | [
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cd-251023-0df983296caa4bc2a1a512ac1a595585 | K2 Na1 F4 | K4 Na2 F8 | I4/mmm | 139 | 0.009832 | 2026-02-20 04:32:34 | 1,064 | 0.678197 | 0.720448 | 0.553165 | 0.042251 | 0.167283 | 0.125032 | 0.167283 | -26.860963 | 0.237173 | 0.209869 | 0.341309 | -27.15266 | 0.010328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087596186672562, -0.0050869000826611, -1.2905877189867074], [-0.3907881503845819, 4.075379208519692, -1.2683577650743638], [0.005073108053924, 0.0261866593969437, 7.425043675135837]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.172645336448395,0.0,-1.301921382233955],[-0.397403596244807,4.159791411381807,-1.2910830266451503],[0.0,0.0,7.47415224]],"pbc":[true,true,true],"a":4.371037450000001,"b":4.373635740000001,"c":7.47415224,"alpha":107.16933533,"... | 0.262784 | 0.341309 | [
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cd-251023-b9546e6cd5fe42f0a24ada2ae3510c7b | Cs1 K1 Rb1 F3 | Cs2 K2 Rb2 F6 | Cm | 8 | 0.008783 | 2026-02-20 00:32:02 | 1,064 | 1.481182 | 1.484082 | 1.486708 | 0.0029 | 0.002626 | 0.005526 | 0.005526 | -24.013647 | 0.000709 | 0.000741 | 0.00074 | -24.314909 | 0.007585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1157876856174616, 0.0015988405214511, 0.0481748938735196], [0.0250159363507159, 5.224850443992901, -2.2826958783886786], [0.0083922004424429, 0.0346517721469081, 7.192367602473195]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.237358861329501,0.0,0.04282777989736801],[0.026763219648599387,5.237103239890932,-2.2889219835797863],[0.0,0.0,7.13235453]],"pbc":[true,true,true],"a":4.23757529,"b":5.715516639999999,"c":7.13235453,"alpha":113.60788138000001... | 0.00073 | 0.000741 | [
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cd-251023-647261b23b064b2cbe07058bc7e9c41f | K5 Na3 O1 F7 | K5 Na3 O1 F7 | Pm | 6 | 0.006442 | 2026-02-20 01:58:31 | 1,064 | 1.311792 | 1.45297 | 1.440174 | 0.141178 | 0.012796 | 0.128382 | 0.141178 | -65.648091 | 0.05744 | 0.00468 | 0.001319 | -66.232582 | 0.014707 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.594882303353778, 0.0151302379254628, 0.0061747042129232], [0.0248222227828685, 6.240721297852953, -1.1235832597743807], [0.0169079266347332, -0.070311882861621, 12.04072518498697]], "pbc": [true, true, true], "a": 3.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6428624264014626,0.0,0.0011565675325716667],[-0.0000694373182787709,6.351020789821159,-1.1017446944848022],[0.0,0.0,12.20341181]],"pbc":[true,true,true],"a":3.64286261,"b":6.445875150000001,"c":12.20341181,"alpha":99.84145586... | 0.021147 | 0.05744 | [
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cd-251023-f7d4ca7237d74c789da454b53dd7ba44 | Al4 N4 | Al4 N4 | F-43m | 216 | 0.003061 | 2026-02-20 10:00:43 | 1,064 | 2.194564 | 2.194587 | 2.195543 | 0.000023 | 0.000957 | 0.00098 | 0.00098 | -59.380286 | 0.003281 | 0.003281 | 0.003302 | -59.353245 | 0.000419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.998663741676337, 0.0010929164759392, -1.7887044504820704], [-0.8007936141214737, 3.9182427061803446, -1.7869806678773557], [0.0002901898718122, -0.0011342034043776, 5.364648057460589]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.014974551447885,0.0,-1.7961612148358896],[-0.8046468801228939,3.9346760241343217,-1.7933378108617368],[0.0,0.0,5.38636084]],"pbc":[true,true,true],"a":4.39843333,"b":4.39831701,"c":5.38636084,"alpha":114.06248793,"beta":114.1... | 0.003288 | 0.003302 | [
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cd-251023-201a1b286ec44b4581eca4885cbc04be | Rb2 P1 O3 F1 | Rb4 P2 O6 F2 | Cm | 8 | 0.00471 | 2026-02-20 06:38:05 | 1,064 | 1.505025 | 1.507614 | 1.502698 | 0.002589 | 0.004916 | 0.002327 | 0.004916 | -40.476 | 0.000764 | 0.000796 | 0.000765 | -40.682938 | 0.020392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.123833849256632, 0.0336075034399527, -2.4878581392291803], [-3.2403914661725555, 5.044100168182993, -0.6839070447188278], [0.0493411014814856, -0.1192080558654772, 6.040626688313342]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.175292043932645,0.0,-2.5394567441772327],[-3.2391793804332436,5.0988212393996895,-0.5597565481722986],[0.0,0.0,6.06337697]],"pbc":[true,true,true],"a":5.764762639999999,"b":6.066596119999999,"c":6.06337697,"alpha":95.29413355... | 0.000775 | 0.000796 | [
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-0... | 8 | 8 | 0.005397 | -0.000031 | 0.008077 | -0.000406 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-8f291b178d3d484cac78074e19ab00e7 | Rb2 C1 O2 F2 | Rb2 C1 O2 F2 | Pm | 6 | 0.008678 | 2026-02-20 04:05:06 | 1,064 | 1.399143 | 1.522859 | 1.487985 | 0.123717 | 0.034874 | 0.088843 | 0.123717 | -38.832977 | 0.000465 | 0.000985 | 0.00084 | -38.975494 | 0.01459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.086823843581973, -0.0099761997225683, 0.0410468118051414], [0.0313288460143465, 4.816688094763974, -2.71734477586665], [-0.0146862615702059, 0.0542336124212869, 6.162188865433144]], "pbc": [true, true, true], "a": 5.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.139872119746536,0.0,0.05388216527636021],[0.03500498439448554,4.870589146350548,-2.7943372208674777],[0.0,0.0,6.23955881]],"pbc":[true,true,true],"a":5.14015454,"b":5.61535257,"c":6.23955881,"alpha":119.84296466,"beta":89.399... | 0.000763 | 0.000985 | [
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cd-251023-7a6f70bdb84b46d7be6ba06567635c90 | Cs2 P1 O4 | Cs4 P2 O8 | C2 | 5 | 0.009191 | 2026-02-20 05:59:13 | 1,064 | 1.775254 | 1.763374 | 1.80433 | 0.011881 | 0.040956 | 0.029075 | 0.040956 | -40.78263 | 0.0594 | 0.064706 | 0.049049 | -40.902359 | 0.018387 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.532273058771194, 0.0051533240090662, -3.211047505906957], [-3.8571521055233977, 5.2167167089423, -0.2789455872603855], [0.0428168239862037, -0.1077922295656935, 6.446630463862383]], "pbc": [true, true, true], "a": 6.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.624276772943909,0.0,-3.2578406338098667],[-3.8582461377310375,5.205938044340361,-0.16603745688125746],[0.0,0.0,6.46568808]],"pbc":[true,true,true],"a":6.499693439999999,"b":6.481930469999999,"c":6.46568808,"alpha":91.46781675... | 0.057718 | 0.064706 | [
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cd-251023-013f4ef85d6040c693a149f86896788e | Li2 B2 O4 | Li4 B4 O8 | Cmc2_1 | 36 | 0.000208 | 2026-02-20 06:36:56 | 1,064 | 1.542368 | 1.723833 | 1.679256 | 0.181465 | 0.044577 | 0.136888 | 0.181465 | -56.16368 | 0.000681 | 0.001334 | 0.001161 | -56.118759 | 0.006763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2579559234230517, 0.0041100543055858, 7.37610384201e-05], [-1.5870383380374096, 5.340150795763726, 0.0009184136251462], [-0.0010160867757875, -0.0005461921768071, 4.3846115412739]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.389491522784597,0.0,0.000852532352271815],[-1.6579701106456617,5.375504849609249,0.001196741313721548],[0.0,0.0,4.39796829]],"pbc":[true,true,true],"a":3.38949163,"b":5.62538165,"c":4.39796829,"alpha":89.98781092,"beta":89.98... | 0.001059 | 0.001334 | [
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cd-251023-9b510c4349414516bf3999bdfdf27727 | K1 Na2 N3 O1 | K1 Na2 N3 O1 | P3m1 | 156 | 0.009891 | 2026-02-20 01:52:38 | 1,064 | 1.599884 | 1.599634 | 2.243777 | 0.00025 | 0.644143 | 0.643893 | 0.644143 | -37.513482 | 0.005407 | 0.005407 | 0.011654 | -37.454475 | 0.011025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.936765795275183, -0.0103679476771296, -0.0073086665368251], [-1.9535715654564947, 3.413378282175664, 0.0012333004678822], [-0.0094847905047186, 0.0019404403214771, 9.016174043012956]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.016102949294303,0.0,-0.003092570896338801],[-1.983779154103947,3.4805175885803044,-0.0015849261382438976],[0.0,0.0,9.00076634]],"pbc":[true,true,true],"a":4.01610414,"b":4.00616836,"c":9.00076634,"alpha":90.02266744,"beta":90... | 0.00749 | 0.011654 | [
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cd-251201-cc694d8ca8ca493fbdca0a7e1593e687 | Na2 S1 O4 | Na2 S1 O4 | P-42m | 111 | 0.007595 | 2026-02-20 05:31:43 | 1,064 | 1.483712 | 1.496162 | 1.496296 | 0.01245 | 0.000134 | 0.012584 | 0.012584 | -38.960217 | 0.000775 | 0.000802 | 0.000802 | -38.905479 | 0.009772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2679389196472, -4.03421554123e-05, -0.0008879247314954], [-0.0042658396567317, 5.054642619573171, 0.0192485550077688], [0.0001787236040145, -0.0070185865610598, 5.056635541611205]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.343913079796279,0.0,-0.0010635728994779809],[-0.004279731686508509,5.176817924270563,0.026893786399958212],[0.0,0.0,5.1772057]],"pbc":[true,true,true],"a":4.343913209999999,"b":5.176889550000001,"c":5.1772057,"alpha":89.70234... | 0.000793 | 0.000802 | [
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cd-251116-60b69332c2bd4fc393ce61162fb1320a | Al2 Ga2 N4 | Al2 Ga2 N4 | Pmc2_1 | 26 | 0.000111 | 2026-02-20 10:06:09 | 1,064 | 2.311175 | 2.350007 | 2.318281 | 0.038832 | 0.031726 | 0.007106 | 0.038832 | -54.079438 | 0.005257 | 0.005596 | 0.00509 | -54.408413 | 0.005019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1704480174327325, 0.0003079984986366, -0.0011575853033145], [-0.0001227824713956, 5.139273063344335, 0.0001117989737022], [0.0016722258907886, -0.0004283055179822, 5.48424379975187]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1726429569423673,0.0,-0.0021271001527823933],[-0.000622035446252102,5.1366759666540425,0.0005136606136602774],[0.0,0.0,5.49262728]],"pbc":[true,true,true],"a":3.17264367,"b":5.13667603,"c":5.49262728,"alpha":89.9942705,"beta"... | 0.005314 | 0.005596 | [
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cd-251023-b22df7c94970462f9e4626a056c61276 | K1 Rb1 Sr1 F5 | K1 Rb1 Sr1 F5 | Pm | 6 | 0.009969 | 2026-02-20 07:14:15 | 1,064 | 1.404197 | 1.106808 | 1.164188 | 0.297389 | 0.057381 | 0.240009 | 0.297389 | -34.891354 | 0.068331 | 0.167102 | 0.451259 | -35.43552 | 0.04906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.776757681053936, 0.0011120047768771, -5.81399857675e-05], [-9.72446568545e-05, 6.022539517781001, -3.592108359590216], [0.000316132647081, -0.0767452124237082, 6.949253001914968]], "pbc": [true, true, true], "a": 3.77... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.84473242170681,0.0,-0.00025252760891559015],[-0.0017317052680320701,5.920258584348197,-3.538544398459709],[0.0,0.0,6.97076953]],"pbc":[true,true,true],"a":3.84473243,"b":6.89715602,"c":6.97076953,"alpha":120.86680150999999,"b... | 0.228897 | 0.451259 | [
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0.031204453465441758,... | 8 | 8 | 0.200017 | 0.157589 | 0.182641 | 0.14654 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2be09c4ba16546a0bcc42ee21b7af7e5 | K1 Ca1 C1 O3 F1 | K1 Ca1 C1 O3 F1 | P-6m2 | 187 | 0.000004 | 2026-02-20 02:51:54 | 1,064 | 1.519309 | 1.664843 | 1.664783 | 0.145534 | 0.00006 | 0.145474 | 0.145534 | -45.911933 | 0.000625 | 0.001321 | 0.001321 | -46.123741 | 0.002214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500130101739782, 1.09993777469e-05, 0.0035783061863511], [-0.0010625973262455, 4.443225229196814, -2.5598834379943134], [-0.0004475678602656, -0.0025270276434732, 5.127750668511409]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.516057292713327,0.0,0.003983970089615401],[-0.0013033761524415086,4.459923808078878,-2.566127741906147],[0.0,0.0,5.14466014]],"pbc":[true,true,true],"a":4.51605905,"b":5.14547701,"c":5.14466014,"alpha":119.91503653,"beta":89.... | 0.001089 | 0.001321 | [
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cd-251023-a0d5261d33b045809d0e90aef7f3da0d | Na4 B2 F10 | Na4 B2 F10 | P2_1 | 4 | 0.001557 | 2026-02-20 06:39:16 | 1,064 | 1.352442 | 1.35259 | 1.349593 | 0.000148 | 0.002998 | 0.00285 | 0.002998 | -82.738543 | 0.000333 | 0.000333 | 0.000333 | -83.258972 | 0.03893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539389952914861, -0.0006153316283889, 0.0007906952455391], [0.0019088871240426, 4.55993924219936, 0.3003639317011491], [-0.0053522468238842, 0.0936657855048208, 9.290808660583492]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.67416441522333,0.0,0.0035849499676658845],[0.0027360481332197664,4.662130387146247,0.25672078936455023],[0.0,0.0,9.40334756]],"pbc":[true,true,true],"a":4.67416579,"b":4.66919402,"c":9.40334756,"alpha":86.84818436,"beta":89.9... | 0.000333 | 0.000333 | [
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cd-251023-7ef94acf7e6d46aba4c0002acb8fd2ea | B3 P3 | B4 P4 | F-43m | 216 | 0.000011 | 2026-02-20 00:20:25 | 1,064 | 3.219289 | 3.219428 | 3.145187 | 0.00014 | 0.074241 | 0.074101 | 0.074241 | -38.775065 | 0.010903 | 0.010918 | 0.010174 | -38.701622 | 0.000115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.199406308221969, -0.0013524183310498, 0.0008909062008679], [-1.598504613281365, 2.77152495559106, -0.0008986221458458], [-0.0022365328203734, 0.0014704926845538, 7.832931869061858]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.217186807747031,0.0,0.0018154964201684573],[-1.606210041846534,2.787345360330207,-0.0018865581084529731],[0.0,0.0,7.88597057]],"pbc":[true,true,true],"a":3.2171873200000003,"b":3.21701856,"c":7.88597057,"alpha":90.0336,"beta"... | 0.010665 | 0.010918 | [
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0.12086... | 7 | 7 | 0.036824 | -0.005197 | 0.049185 | -0.015045 | crystal-diffusers | test_08-25_11-04/epoch=24-step=0400.ckpt |
cd-251023-f3cc3619c9974112b211633c4b63bb9a | K2 Rb2 F4 | K3 Rb3 F6 | R-3m | 166 | 0.000498 | 2026-02-20 10:35:51 | 1,064 | 1.464001 | 1.463933 | 1.463728 | 0.000068 | 0.000205 | 0.000273 | 0.000273 | -32.682971 | 0.000581 | 0.000581 | 0.000581 | -33.175354 | 0.001332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.749569012004384, -0.0002271100275085, 1.1227762898501303], [0.334005504814746, 6.681359835282258, -1.123026555448404], [0.0073221964375613, -0.0047477287888031, 6.7995160760136315]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.765628121337326,0.0,1.1277778446025082],[0.3357628076823388,6.7067820867164185,-1.1277639065164446],[0.0,0.0,6.8543643]],"pbc":[true,true,true],"a":3.9308825999999994,"b":6.80922272,"c":6.8543643,"alpha":99.53342781000002,"be... | 0.000581 | 0.000581 | [
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cd-251126-e6849a44c1f54760add0fb3fe67c926f | K2 N2 O4 | K2 N2 O4 | Imm2 | 44 | -0.000017 | 2026-02-20 10:49:54 | 1,064 | 1.39187 | 1.835598 | 1.466049 | 0.443729 | 0.369549 | 0.07418 | 0.443729 | -46.124199 | 0.000862 | 0.004494 | 0.001023 | -46.297241 | 0.001803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.124116892274128, 0.0009204022839858, -0.0001676227196325], [-0.0137721163306956, 5.842837748755112, -0.0232363982600986], [-0.0002381353854256, 0.0193656046049049, 6.320033766729333]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.206697999966416,0.0,-0.000016809676301253218],[-0.015401833522194538,5.826368668909134,-0.04112321235493774],[0.0,0.0,6.33831167]],"pbc":[true,true,true],"a":4.206698000000001,"b":5.8265341500000005,"c":6.33831167,"alpha":90.... | 0.002127 | 0.004494 | [
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cd-251023-9c3acc1953a94245ab8b0aa99ce1e952 | Cs1 K1 Rb2 F4 | Cs2 K2 Rb4 F8 | Cmmm | 65 | 0.001221 | 2026-02-20 10:55:25 | 1,064 | 1.509272 | 1.508642 | 1.507647 | 0.00063 | 0.000995 | 0.001624 | 0.001624 | -32.282831 | 0.000696 | 0.000696 | 0.000696 | -32.72398 | 0.009158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.035729734377834, 0.0010417291707095, 0.0003784579110347], [0.0027576878515546, 5.713896045955123, -4.054701464553005], [-0.0017049630132051, 0.0055245346454299, 8.098338757664703]], "pbc": [true, true, true], "a": 4.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0819372614404585,0.0,0.001240716112218748],[0.0004350882047634054,5.756072838303436,-4.077647763358061],[0.0,0.0,8.13631281]],"pbc":[true,true,true],"a":4.08193745,"b":7.054047490000001,"c":8.13631281,"alpha":125.31406014,"be... | 0.000696 | 0.000696 | [
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cd-251023-410568e36a354a6c954dea02c69aa7b6 | K1 Rb3 F4 | K2 Rb6 F8 | C2/m | 12 | 0.000484 | 2026-02-20 11:02:16 | 1,064 | 1.474551 | 1.474449 | 1.474381 | 0.000102 | 0.000068 | 0.00017 | 0.00017 | -32.459497 | 0.00061 | 0.00061 | 0.00061 | -32.914654 | 0.002164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9763781878602145, -0.0005600752496744, 0.0019804065370642], [-1.9833878442966018, 6.493317200768269, -1.1531648803584027], [-0.0012288382046496, -0.0021243714653352, 6.895442128058642]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.004141063969216,0.0,0.0027084744406838893],[-1.996522727299582,6.5375730621250385,-1.1599142103242426],[0.0,0.0,6.94571703]],"pbc":[true,true,true],"a":4.004141980000001,"b":6.93335168,"c":6.94571703,"alpha":99.63057451999998... | 0.00061 | 0.00061 | [
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cd-251023-260da9d17fc84bc4b089a0fe74d81d04 | K1 Na1 B2 O4 | K1 Na1 B2 O4 | P1 | 1 | 0.007372 | 2026-02-20 10:28:05 | 1,064 | 1.536783 | 1.613041 | 1.648363 | 0.076258 | 0.035322 | 0.111581 | 0.111581 | -53.423444 | 0.000878 | 0.001209 | 0.001335 | -53.394043 | 0.028046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.631468034960238, -0.0742015712930284, -0.6204394961443936], [-3.2275880191248003, 4.478176971962998, 0.8359589198583803], [0.112703393536498, 0.0046379424283367, 6.617431959875366]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8155985187161026,0.0,-0.69327963534474],[-3.3040918006839357,4.4017888711366515,0.8980769992369873],[0.0,0.0,6.69553989]],"pbc":[true,true,true],"a":3.8780702299999996,"b":5.57667555,"c":6.69553989,"alpha":80.73263787,"beta":... | 0.001141 | 0.001335 | [
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cd-251023-6fdd2be2da834d36bf9d14b733409857 | B3 O4 F1 | B3 O4 F1 | P1 | 1 | 0.000068 | 2026-02-20 11:00:13 | 1,064 | 1.564545 | 1.542304 | 1.458664 | 0.022241 | 0.08364 | 0.105881 | 0.105881 | -61.29034 | 0.000991 | 0.000875 | 0.000617 | -61.295597 | 0.025783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.334262961842243, 0.0090363400132136, -0.6696472873346712], [-0.3612909062591571, 4.087995772550251, -2.1512449420711905], [0.0323169330338766, 0.1874646048344502, 5.667634090319602]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.338335306392601,0.0,-0.7386081749230752],[-0.37998996121233847,4.313149741742906,-2.4380121664688543],[0.0,0.0,6.04625561]],"pbc":[true,true,true],"a":4.400760760000001,"b":4.96905991,"c":6.04625561,"alpha":119.38255783999999... | 0.000828 | 0.000991 | [
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cd-251023-ff60fdfff6ad4626916168ef6aad5cff | Ca2 C1 O3 F2 | Ca4 C2 O6 F4 | Cm | 8 | 0.005882 | 2026-02-20 10:56:48 | 1,064 | 1.653512 | 1.679733 | 1.707982 | 0.026221 | 0.028249 | 0.05447 | 0.05447 | -54.313423 | 0.001089 | 0.00122 | 0.001288 | -54.642761 | 0.010449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.589409080834523, 0.0245630843859384, 0.9984910515585399], [-0.0129149876729776, 3.753609093087526, -1.079425107949159], [-0.0021342604283178, -0.0147877411554201, 7.432683183781488]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.614715074565511,0.0,1.0036219281261922],[-0.04127425951509951,3.766200699196442,-1.076329465025331],[0.0,0.0,7.4628956]],"pbc":[true,true,true],"a":3.75145599,"b":3.9172000700000003,"c":7.4628956,"alpha":105.94831425,"beta":7... | 0.001199 | 0.001288 | [
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cd-251023-101a527764584ca4bbe9525af08458df | K2 Na2 F4 | K4 Na4 F8 | C2/m | 12 | 0.00439 | 2026-02-20 10:16:21 | 1,064 | 1.413613 | 1.403567 | 1.406058 | 0.010046 | 0.002491 | 0.007554 | 0.010046 | -33.651911 | 0.000566 | 0.000534 | 0.000533 | -33.875298 | 0.011341 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.581942532590556, -0.0021730650718434, -0.0013933651159859], [1.79706334379876, 5.842471483605646, -1.864348212356499], [0.001566353796623, -0.0040943566304778, 6.091974903080351]], "pbc": [true, true, true], "a": 3.58... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.622369543426668,0.0,-0.002341191355473168],[1.821447069853729,5.9687836949400515,-1.8851677309310664],[0.0,0.0,6.17148194]],"pbc":[true,true,true],"a":3.6223703,"b":6.51904177,"c":6.17148194,"alpha":106.80878968999998,"beta":... | 0.000545 | 0.000566 | [
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cd-251023-0d17feefab6e4264ad71c9d89f759eb5 | K1 Na1 B1 F5 | K1 Na1 B1 F5 | P1 | 1 | 0.009154 | 2026-02-20 10:32:44 | 1,064 | 1.397927 | 1.402926 | 1.40232 | 0.004998 | 0.000606 | 0.004392 | 0.004998 | -41.058326 | 0.000393 | 0.000392 | 0.000392 | -41.452526 | 0.016392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.469236357142734, 0.0031145596416664, 0.0237542438481703], [0.0062328841404292, 4.518952489091066, -2.4845705418852857], [-0.0001835381243891, -0.0537886375823331, 5.2486598940870675]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.511435743571133,0.0,0.024352524323735067],[0.0027658598870552494,4.548533852800219,-2.4804771895070434],[0.0,0.0,5.33835053]],"pbc":[true,true,true],"a":4.51150147,"b":5.18092028,"c":5.33835053,"alpha":118.60520016000001,"bet... | 0.000393 | 0.000393 | [
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-0.1347197... | 4 | 4 | -0.005872 | 0.002811 | -0.005735 | 0.003496 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-7eb1c428d8b344208d61c6934401cad2 | K1 B2 O2 F3 | K1 B2 O2 F3 | P1 | 1 | 0.004842 | 2026-02-20 10:22:56 | 1,064 | 1.489765 | 1.47411 | 1.480946 | 0.015655 | 0.006836 | 0.008819 | 0.015655 | -51.448826 | 0.000537 | 0.000475 | 0.00054 | -51.702587 | 0.020606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.161979889600342, 0.0496873899272433, -1.8294012850849906], [-0.3803301439803591, 4.930607654110987, -0.1049712753555521], [-0.0994067585140244, 0.0076603506687639, 5.0665810555603255]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.162685550047084,0.0,-1.7757314855391249],[-0.4490941854217898,5.04119435419207,-0.1233952838152808],[0.0,0.0,5.14604814]],"pbc":[true,true,true],"a":4.52561303,"b":5.062662590000001,"c":5.14604814,"alpha":91.39664239,"beta":1... | 0.000517 | 0.00054 | [
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cd-251023-456b9ed048124167994759996a97ff81 | K1 Na1 N1 O5 | K2 Na2 N2 O10 | Amm2 | 38 | 0.002328 | 2026-02-20 10:23:50 | 1,064 | 1.889444 | 1.695718 | 1.488911 | 0.193726 | 0.206807 | 0.400533 | 0.400533 | -42.761775 | 0.01728 | 0.007666 | 0.012492 | -42.852245 | 0.008386 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.486252703521037, 0.0013385947063546, -0.0056239707857777], [-2.7436289530295177, 4.5473574338899345, 0.0056024683399043], [0.0002530137970143, -0.0004660488389318, 4.655014463547045]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.489813752153608,0.0,-0.006206034082752108],[-2.7465228142865996,4.54319010759142,0.006467709872358541],[0.0,0.0,4.81178345]],"pbc":[true,true,true],"a":5.48981726,"b":5.30886106,"c":4.81178345,"alpha":89.93019734999999,"beta"... | 0.01248 | 0.01728 | [
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cd-251023-1cfc7c7a4b454596b17c042feca17f89 | K3 Na1 F4 | K3 Na1 F4 | Pmm2 | 25 | 0.004409 | 2026-02-20 11:00:41 | 1,064 | 1.426044 | 1.427936 | 1.427235 | 0.001892 | 0.0007 | 0.001192 | 0.001892 | -33.223312 | 0.000561 | 0.00056 | 0.000561 | -33.661152 | 0.008901 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6385029608748827, 1.68220000315e-05, -0.0034370268143183], [0.0021682272711257, 5.289679397827976, 0.002433741620896], [0.003081767962943, -0.0016992314417596, 7.41456344376405]], "pbc": [true, true, true], "a": 3.638... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6919905709216843,0.0,-0.004980299410906107],[0.002178050099284631,5.351832460172996,0.0036674895142728087],[0.0,0.0,7.4552424]],"pbc":[true,true,true],"a":3.69199393,"b":5.35183416,"c":7.4552424,"alpha":89.96073651000002,"bet... | 0.000561 | 0.000561 | [
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cd-251023-e36fb8d4f0df46d7a401a26b2a21250b | K2 S1 O3 F2 | K4 S2 O6 F4 | Cm | 8 | 0.007986 | 2026-02-20 10:42:33 | 1,064 | 1.498599 | 1.538928 | 1.538181 | 0.040329 | 0.000747 | 0.039581 | 0.040329 | -40.684291 | 0.000634 | 0.000812 | 0.000813 | -40.941448 | 0.029194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.911378083356636, 0.0106910970628071, 0.0370317853976735], [-0.0035143156474883, 4.848641444988327, -2.765289832650453], [0.0213957595515176, 0.0669722018906781, 5.689613963617183]], "pbc": [true, true, true], "a": 4.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.962937086933443,0.0,0.01864765502386245],[-0.003451726470679333,4.998055285315981,-2.860778494863261],[0.0,0.0,5.76504884]],"pbc":[true,true,true],"a":4.96297212,"b":5.758873339999999,"c":5.76504884,"alpha":119.78588042,"beta... | 0.000753 | 0.000813 | [
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cd-251023-7d5ed744a7a546a19acf8eee1c95acfd | Rb3 Na1 F4 | Rb6 Na2 F8 | Cmm2 | 35 | 0.007756 | 2026-02-20 11:15:55 | 1,064 | 1.475161 | 1.475195 | 1.474822 | 0.000034 | 0.000373 | 0.000339 | 0.000373 | -32.283908 | 0.000644 | 0.000644 | 0.000644 | -32.662231 | 0.014779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8836103073571278, 0.005166962473233, 0.0047424091208087], [0.0096865925184367, 6.311636224976446, -2.1805049450321463], [0.0058411272653092, -0.0034534881766218, 6.68036843662205]], "pbc": [true, true, true], "a": 3.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.900654701195773,0.0,0.001393197336708937],[0.003140487763776972,6.393755487049901,-2.2045288899535826],[0.0,0.0,6.76407813]],"pbc":[true,true,true],"a":3.9006549500000003,"b":6.763140300000001,"c":6.76407813,"alpha":109.02388... | 0.000644 | 0.000644 | [
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cd-251023-d371bf25349743f780025e3798d05592 | Na3 C1 O3 F1 | Na9 C3 O9 F3 | R3m | 160 | 0.001273 | 2026-02-20 11:28:34 | 1,064 | 1.536034 | 1.537628 | 1.534373 | 0.001594 | 0.003255 | 0.001661 | 0.003255 | -45.762772 | 0.001042 | 0.001041 | 0.001043 | -45.655247 | 0.037012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5112135826992175, -0.1677055620424346, 0.1118737840255028], [-0.1098645506690572, 4.514148718935185, 0.1067163732018144], [0.170976024850199, 0.171933867505931, 4.507678733529422]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.66406507397238,0.0,-0.06121541860168414],[0.060054324589175076,4.6666456127861995,-0.06978957876945494],[0.0,0.0,4.66193142]],"pbc":[true,true,true],"a":4.66446678,"b":4.6675537899999995,"c":4.66193142,"alpha":90.85672228,"be... | 0.001042 | 0.001043 | [
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cd-251023-0d882cc91c4c40bcae853ea24a43aa67 | Li4 F4 | Li4 F4 | F-43m | 216 | 0.001307 | 2026-02-20 11:18:31 | 1,064 | 1.374191 | 1.374191 | 1.374191 | 0 | 0 | 0 | 0 | -38.422147 | 0.0004 | 0.0004 | 0.0004 | -38.803471 | 0.00018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0423551327410836, -0.0009929608812893, -0.0023563184391608], [-0.0031552224416674, 6.08451611559037, 0.0042215824421611], [8.92992139696e-05, -0.001468552054396, 4.302253648630581]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.091089012386126,0.0,-0.0024584108610452623],[-0.001186274449015583,6.182824813390031,0.006400392406235878],[0.0,0.0,4.37176845]],"pbc":[true,true,true],"a":3.0910899899999995,"b":6.182828239999999,"c":4.37176845,"alpha":89.94... | 0.0004 | 0.0004 | [
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cd-251023-2a8a4b3782b140df97808f7b0ed1847a | K3 Rb1 F4 | K6 Rb2 F8 | C2/m | 12 | 0.000484 | 2026-02-20 11:24:37 | 1,064 | 1.450965 | 1.450759 | 1.450793 | 0.000207 | 0.000034 | 0.000172 | 0.000207 | -32.917015 | 0.000551 | 0.000551 | 0.000551 | -33.437813 | 0.002914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.861296079474972, -0.0007942153457944, 4.41106520172e-05], [1.9302184935325173, 6.305497961684563, -1.1167764490300822], [-0.0007330600915401, -0.0010242538461429, 6.700990988293811]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8831173216365795,0.0,0.0004693367461741672],[1.9423085291935436,6.344136362760496,-1.121999933213112],[0.0,0.0,6.73943052]],"pbc":[true,true,true],"a":3.88311735,"b":6.729005309999999,"c":6.73943052,"alpha":99.5983778,"beta":... | 0.000551 | 0.000551 | [
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cd-251023-fce1089b1eb748249dca79085db948d1 | Rb2 N1 O5 | Rb2 N1 O5 | P1 | 1 | 0.004037 | 2026-02-20 11:48:53 | 1,064 | 1.606447 | 1.606749 | 1.57877 | 0.000302 | 0.027979 | 0.027677 | 0.027979 | -42.262721 | 0.029537 | 0.047363 | 0.053048 | -42.405563 | 0.049803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.708568907123719, 0.0944102204792291, -0.1391795521195483], [0.8389914534685552, 5.6454531146306515, 0.5468905640905755], [-0.201647605685289, 0.1241596897021819, 5.883999912180632]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.779179502116043,0.0,0.021557123012750232],[0.7534287047987474,5.683603615174065,0.4639243947412371],[0.0,0.0,6.01000238]],"pbc":[true,true,true],"a":4.77922812,"b":5.752063169999999,"c":6.01000238,"alpha":85.37386640999999,"b... | 0.043316 | 0.053048 | [
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cd-251023-e9a0e0f190e84825bca4014d1f149076 | Na3 S1 O3 F1 | Na9 S3 O9 F3 | R3m | 160 | 0.002619 | 2026-02-20 11:42:25 | 1,064 | 1.634167 | 1.633035 | 1.634901 | 0.001132 | 0.001867 | 0.000734 | 0.001867 | -40.50927 | 0.001469 | 0.00147 | 0.001468 | -40.429497 | 0.009236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.646520395826259, -0.020292605160289, 0.0837523425475476], [-0.0910654396965766, 4.645565598122366, 0.0860827070509265], [0.0249275451870297, 0.0259170428397254, 4.646813278463926]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.750418131946305,0.0,0.05995240592774717],[-0.072339222158259,4.7527271672684215,0.061686161075157626],[0.0,0.0,4.73952613]],"pbc":[true,true,true],"a":4.75079643,"b":4.7536779099999995,"c":4.73952613,"alpha":89.25647973,"beta... | 0.001469 | 0.00147 | [
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-0.09... | 8 | 8 | 0.048261 | -0.010571 | 0.031741 | -0.002742 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251109-d0577a8804bd4213b107959d6d52f255 | K1 Na1 N6 | K2 Na2 N12 | C2/m | 12 | 0.001319 | 2026-02-20 13:44:51 | 1,064 | 1.415097 | 2.358824 | 1.422182 | 0.943727 | 0.936642 | 0.007084 | 0.943727 | -53.369222 | 0.000565 | 0.00708 | 0.000598 | -53.351791 | 0.017044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3572341852175063, 0.0169186108357258, -1.8881407124898897], [1.0812898405207072, 5.219126943693779, -1.980275120443526], [0.0357207552231585, -0.0165257112398247, 7.870159010437797]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4452729422460084,0.0,-1.929822326272235],[1.0956707433537702,5.2425725943264565,-2.0013529536292065],[0.0,0.0,7.97860036]],"pbc":[true,true,true],"a":3.94893908,"b":5.71755852,"c":7.97860036,"alpha":110.48953458999999,"beta":... | 0.002748 | 0.00708 | [
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0.04282124... | 8 | 8 | 0.792254 | 0.031097 | 0.806759 | 0.03148 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251119-a530cf721a7f4adf837c3a5536435000 | Rb2 N2 O4 | Rb2 N2 O4 | Imm2 | 44 | -0.000087 | 2026-02-20 13:51:46 | 1,064 | 1.40207 | 1.793967 | 1.469388 | 0.391897 | 0.324579 | 0.067318 | 0.391897 | -45.829571 | 0.000856 | 0.004069 | 0.000953 | -45.954983 | 0.004615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417192278411368, -1.95720355159e-05, 0.0080042402617811], [-0.0091054024638392, 5.994686270394339, 0.0183137899715674], [-0.008950003766448, -0.0131420852485688, 6.673389470112155]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.481388303406215,0.0,0.013893456833836016],[-0.009273355544402147,5.96692534088073,0.02975995830038034],[0.0,0.0,6.60685273]],"pbc":[true,true,true],"a":4.4814098399999995,"b":5.96700676,"c":6.60685273,"alpha":89.7142408,"beta... | 0.001959 | 0.004069 | [
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cd-251023-b0c9467f96ae4c6abbc819d6387ea552 | Cs1 K2 Na1 O4 | Cs1 K2 Na1 O4 | Pm | 6 | 0.009293 | 2026-02-20 11:54:56 | 1,064 | 1.784674 | 1.73268 | 1.94499 | 0.051994 | 0.212309 | 0.160316 | 0.212309 | -31.872394 | 0.039503 | 0.026087 | 0.009203 | -32.065426 | 0.009802 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9499328777811074, 0.0263355387792868, -0.0027465342266615], [1.8215137768192073, 7.055423253815381, -0.0002576864316683], [0.0009798563526297, 0.0019552478127792, 5.4467865378003655]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0347853487488035,0.0,-0.0035151873536024775],[1.8129156588431175,7.078019499324294,-0.003150238910558106],[0.0,0.0,5.5396889]],"pbc":[true,true,true],"a":4.03478688,"b":7.306506220000001,"c":5.5396889,"alpha":90.0247033800000... | 0.024931 | 0.039503 | [
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cd-251023-104a0a6d7d844c90890c0e7b6c291f76 | Be2 Ge2 N4 | Be1 Ge1 N2 | P-4m2 | 115 | 0.000871 | 2026-02-20 12:11:17 | 1,064 | 2.388791 | 2.388791 | 2.430417 | 0 | 0.041626 | 0.041626 | 0.041626 | -54.51337 | 0.004751 | 0.004751 | 0.005143 | -54.791786 | 0.007378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254108611388205, -3.13084774347e-05, -0.0005677805643504], [7.70075481009e-05, 4.254111761269733, -0.0002492578418503], [0.0002897836897075, 0.0001588028609753, 4.170515848235483]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.259941393563029,0.0,-0.0008581566712318001],[0.00010845317346890729,4.259977978977386,-0.0004090839241062787],[0.0,0.0,4.14725286]],"pbc":[true,true,true],"a":4.25994148,"b":4.259978000000001,"c":4.14725286,"alpha":90.0055020... | 0.004882 | 0.005143 | [
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cd-251023-2f2226569e544f4daa3e6fb2f65f0548 | Cs2 K1 C1 O3 F1 | Cs4 K2 C2 O6 F2 | Amm2 | 38 | 0.0045 | 2026-02-20 12:55:04 | 1,064 | 1.581076 | 1.664062 | 1.663882 | 0.082986 | 0.00018 | 0.082806 | 0.082986 | -44.187486 | 0.000917 | 0.001382 | 0.001382 | -44.354691 | 0.007861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.925326934298958, 0.0018287205564503, -0.020597152160309], [-0.0285676726136353, 5.917221872273225, -0.3804363367359095], [-0.0088597464491182, 0.0415137308594574, 5.920902622756983]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.93525633459148,0.0,-0.013485865479705433],[-0.03163319131907581,5.993749649396686,-0.42710804886105286],[0.0,0.0,5.99231418]],"pbc":[true,true,true],"a":4.93527476,"b":6.009031270000001,"c":5.99231418,"alpha":94.0758883800000... | 0.001227 | 0.001382 | [
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cd-251023-aedf9a9897384f97a2ec12105f801899 | Rb3 Tl1 F4 | Rb6 Tl2 F8 | Cm | 8 | 0.000408 | 2026-02-20 12:08:36 | 1,064 | 1.631167 | 1.62253 | 1.622776 | 0.008637 | 0.000247 | 0.00839 | 0.008637 | -31.788913 | 0.002146 | 0.001849 | 0.001849 | -32.241005 | 0.008363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.015250601532815, -0.0014741636751559, -0.000590799615166], [-0.0035148680878138, 6.579749036541996, -2.290937118898504], [0.0049353032452018, 0.0067802656863848, 6.969608165507712]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.069637084191496,0.0,-0.0034775573304512276],[0.0005144303247459801,6.633559827060474,-2.3149280633268448],[0.0,0.0,7.02297005]],"pbc":[true,true,true],"a":4.06963857,"b":7.025881310000001,"c":7.02297005,"alpha":109.2375681,"b... | 0.001948 | 0.002146 | [
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cd-251023-bf95983286fb4e44a0e8e5ea07953a94 | K2 Na1 N1 O4 | K2 Na1 N1 O4 | Pmm2 | 25 | 0.002007 | 2026-02-20 13:48:09 | 1,064 | 1.038153 | 1.039243 | 1.072609 | 0.00109 | 0.033366 | 0.034456 | 0.034456 | -39.748734 | 1.033326 | 0.966761 | 1.134896 | -40.035366 | 0.009965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.465751631379475, -0.003237822432373, 0.0090853637561218], [-0.0169449478860795, 5.4564506608483105, 0.0055639023152115], [0.0048574239561856, 0.0019200004370195, 5.456824394344461]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.532480083695486,0.0,0.005079531980680094],[-0.013172971478157516,5.517683738002441,0.003635047493567384],[0.0,0.0,5.46078699]],"pbc":[true,true,true],"a":4.53248293,"b":5.51770066,"c":5.46078699,"alpha":89.96225367999999,"bet... | 1.044994 | 1.134896 | [
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cd-251023-5338b2d95dd24dc18ad96c0d62eff7ef | Na3 P1 O4 | Na6 P2 O8 | I-42m | 121 | 0.002979 | 2026-02-20 12:29:18 | 1,064 | 1.554092 | 1.551193 | 1.556439 | 0.002898 | 0.005245 | 0.002347 | 0.005245 | -46.681616 | 0.00103 | 0.000999 | 0.001028 | -46.450092 | 0.010382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.42720390990648, 0.0004446406711993, -1.4565867359234956], [-2.7669257593121697, 3.4641094750252823, -2.080187791275071], [0.1060022926012668, -0.0002235875176699, 5.617301214203621]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.571922017449564,0.0,-1.6040076039397222],[-2.7865511707412542,3.483332592366605,-2.0878368138897008],[0.0,0.0,5.78035327]],"pbc":[true,true,true],"a":5.79820277,"b":4.925194,"c":5.78035327,"alpha":115.08166152,"beta":106.0596... | 0.001019 | 0.00103 | [
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cd-251023-b9665bc11b6245e28a92d35aebf6aa98 | Cs2 Rb2 F4 | Cs2 Rb2 F4 | Pmmn | 59 | 0.000742 | 2026-02-20 13:11:12 | 1,064 | 1.543244 | 1.543794 | 1.542142 | 0.000551 | 0.001653 | 0.001102 | 0.001653 | -31.975008 | 0.000778 | 0.000777 | 0.000778 | -32.349556 | 0.005051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149659890222162, -0.0023745928161682, 0.0002375270592821], [0.0038495893519181, 5.9106403668101155, 0.0035769080474049], [-0.0004069655056711, -0.0011007764661673, 8.361785646027545]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1934684965589675,0.0,0.0004433942525657595],[0.007303294187305854,5.9613136400112055,0.004389828883797338],[0.0,0.0,8.42359638]],"pbc":[true,true,true],"a":4.19346852,"b":5.961319729999999,"c":8.42359638,"alpha":89.95780822,"... | 0.000778 | 0.000778 | [
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-0.17... | 8 | 8 | 0.021091 | 0.002666 | 0.011229 | -0.003268 | crystal-diffusers | test_08-25_11-04/epoch=269-step=4320.ckpt |
cd-251023-fac8f522591c4be39992fc851626a61f | B4 N4 | B4 N4 | Cm | 8 | -0.000034 | 2026-02-20 12:18:57 | 1,064 | 1.777473 | 1.763011 | 1.456572 | 0.014461 | 0.30644 | 0.320901 | 0.320901 | -70.391651 | 0.003066 | 0.002978 | 0.000927 | -70.271553 | 0.000326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.445205323900485, -0.0001698751007752, -0.5658598337142646], [-0.2860323659806578, 4.158987190625869, -1.2364328225972656], [-0.1352774547841833, -0.1834066892056472, 12.95925624488684]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.448330605217104,0.0,-0.5662019933075213],[-0.28609629699537603,4.16317992913651,-1.2371266570789503],[0.0,0.0,13.55256888]],"pbc":[true,true,true],"a":2.5129479599999995,"b":4.352516579999999,"c":13.55256888,"alpha":106.51297... | 0.002324 | 0.003066 | [
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0.0319538495... | 2 | 2 | 0.363882 | 0.010278 | 0.364445 | 0.010387 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-0aa7ec5ef6c842c6bb4b9c4fb7b160be | K2 Rb1 P1 O4 | K2 Rb1 P1 O4 | P1 | 1 | 0.008136 | 2026-02-20 12:57:40 | 1,064 | 1.449242 | 1.456194 | 1.454751 | 0.006953 | 0.001443 | 0.00551 | 0.006953 | -45.141053 | 0.001035 | 0.001099 | 0.001065 | -45.341541 | 0.015804 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.433056061170598, 0.0947790784696136, 0.2360590331144654], [0.31514795995296, 5.511166990086807, -2.8040581971385694], [0.0229049379683136, 0.0175839320219301, 6.201750654479648]], "pbc": [true, true, true], "a": 6.438... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.436006303023333,0.0,0.21361760031910818],[0.24510974231315122,5.52378830053971,-2.8369645188474384],[0.0,0.0,6.2380332]],"pbc":[true,true,true],"a":6.43955042,"b":6.21455418,"c":6.2380332,"alpha":117.16170127000001,"beta":88.... | 0.001066 | 0.001099 | [
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cd-251023-1c6a888a98a345a49b0b7e73a138339b | Na3 N3 F2 | Na3 N3 F2 | P1 | 1 | 0.003085 | 2026-02-20 13:34:10 | 1,064 | 1.130605 | 1.251378 | 1.676483 | 0.120773 | 0.425105 | 0.545878 | 0.545878 | -34.639964 | 0.636606 | 0.60741 | 0.893865 | -43.816212 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.864856670806332, -0.0031803580173102, -0.9062427003004558], [-1.8973465565174321, 3.428162361362943, 0.9011351857219334], [-0.0982247499564425, 1.3893857021516007, 10.814064883982747]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3782150740555448,0.0,-0.5406851536734608],[-1.6462152188676131,2.953983872055517,0.5425081776312941],[0.0,0.0,10.8853843]],"pbc":[true,true,true],"a":3.42120995,"b":3.42496137,"c":10.8853843,"alpha":80.88605794,"beta":99.0931... | 0.712627 | 0.893865 | [
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cd-251119-ccbd9cb664194a5ba60b6b4ca5275a0a | Ba1 N2 O5 | Ba1 N2 O5 | P1 | 1 | 0.009051 | 2026-02-20 13:21:27 | 1,064 | 1.666616 | 1.749774 | 1.966042 | 0.083159 | 0.216268 | 0.299426 | 0.299426 | -51.743361 | 0.0027 | 0.003229 | 0.004603 | -51.797138 | 0.022495 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8595177249548085, -0.0685998879456186, -1.4622453660071912], [-1.5287744758383677, 4.524117282371944, -1.6782615582091558], [0.0928434392785125, 0.0334486213619761, 5.567737647857631]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.94468282028833,0.0,-1.5569043369032167],[-1.4629739494090002,4.593131375203513,-1.696653793768612],[0.0,0.0,5.61947361]],"pbc":[true,true,true],"a":5.18399839,"b":5.11036033,"c":5.61947361,"alpha":109.39038074000001,"beta":10... | 0.003511 | 0.004603 | [
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cd-251023-3db1039b37df458d9c96ac844e090d45 | Mg1 Ga2 Ge1 N4 | Mg1 Ga2 Ge1 N4 | Pm | 6 | 0.005322 | 2026-02-20 12:15:11 | 1,064 | 2.698215 | 2.622844 | 2.502888 | 0.075371 | 0.119957 | 0.195327 | 0.195327 | -48.795061 | 0.121914 | 0.033342 | 0.015702 | -49.281567 | 0.006408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2058064669122945, 0.0001062630413683, -0.0021808368053888], [0.0001941673404516, 5.236476994960629, 0.0025893965149872], [0.0015956599726627, -0.0055655705308601, 5.706537070700489]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2175507423956398,0.0,-0.0030731392992670945],[0.000025787164422196614,5.215564593612989,0.0076812675170389215],[0.0,0.0,5.69728976]],"pbc":[true,true,true],"a":3.2175522100000005,"b":5.215570250000001,"c":5.69728976,"alpha":8... | 0.056986 | 0.121914 | [
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cd-251023-51cfabe5f8954ee49a637fb4bd1cec0b | K2 Na1 P1 O4 | K2 Na1 P1 O4 | P1 | 1 | 0.00565 | 2026-02-20 12:23:16 | 1,064 | 1.603153 | 1.602342 | 1.603341 | 0.000811 | 0.000998 | 0.000187 | 0.000998 | -46.063786 | 0.001029 | 0.001061 | 0.00106 | -46.018047 | 0.021228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.99506039552429, -0.0237742933075197, -3.0849237711844157], [-2.984064616822711, 4.5547629994097525, 0.6203779177195342], [-0.0524521412138999, 0.0679673387911496, 5.5516859187068155]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.028820023451241,0.0,-3.079030047879124],[-3.02892348809613,4.619884807962565,0.5438420618712503],[0.0,0.0,5.62631487]],"pbc":[true,true,true],"a":5.89656314,"b":5.55098886,"c":5.62631487,"alpha":84.37759282999998,"beta":121.4... | 0.00105 | 0.001061 | [
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cd-251023-5c0383b5f9714b1f95010c74f32835f1 | K2 Rb1 Na1 F4 | K4 Rb2 Na2 F8 | Cmmm | 65 | 0.004592 | 2026-02-20 13:15:52 | 1,064 | 1.45341 | 1.453926 | 1.453616 | 0.000516 | 0.00031 | 0.000206 | 0.000516 | -32.953647 | 0.000585 | 0.000585 | 0.000585 | -33.387852 | 0.008198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.715961968151924, 0.0003061771103843, 0.000217498012476], [-0.0015130426975399, 6.1007243108255045, -4.347320228005415], [0.0019680634406187, 0.0016849792415849, 6.4555688115028165]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.760313376007574,0.0,-0.0009259019951011902],[-0.0006977057567926006,6.169802826557321,-4.396149543593648],[0.0,0.0,6.52568639]],"pbc":[true,true,true],"a":3.7603134900000006,"b":7.57579027,"c":6.52568639,"alpha":125.470888490... | 0.000585 | 0.000585 | [
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cd-251023-643f13a4742d4b1197fa671e3c2cbdab | K1 Rb2 C1 O3 F1 | K2 Rb4 C2 O6 F2 | Amm2 | 38 | 0.003887 | 2026-02-20 13:45:08 | 1,064 | 1.4999 | 1.588018 | 1.588144 | 0.088118 | 0.000126 | 0.088244 | 0.088244 | -44.429887 | 0.000733 | 0.001165 | 0.001196 | -44.636845 | 0.005875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9477570872681245, 0.0003883919014498, 1.2630128138386527], [0.0009005863493514, 5.750482511798857, 0.0027526955854032], [-0.049009925331166, -0.0036038415664863, 6.998976469694107]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.060452747014458,0.0,1.3026526266830518],[-0.0005617001482862678,5.75756929464828,0.005746727560823034],[0.0,0.0,7.06133991]],"pbc":[true,true,true],"a":4.26429131,"b":5.757572190000001,"c":7.06133991,"alpha":89.94281213,"beta... | 0.001032 | 0.001196 | [
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cd-251119-bd6ed20d7b664f0594ebb86c16e0eb5e | Na2 N2 O4 | Na2 N2 O4 | Imm2 | 44 | 0.000919 | 2026-02-20 11:54:31 | 1,064 | 1.408368 | 2.028361 | 1.532418 | 0.619992 | 0.495943 | 0.12405 | 0.619992 | -46.257696 | 0.001278 | 0.006877 | 0.002219 | -46.223553 | 0.006781 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5159914212516226, 0.0001566289647678, 0.0029538071467178], [-0.0015785463678328, 5.407159047340932, 0.0061491094134293], [0.0009034077008497, -0.0023795665510756, 5.492250217351416]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.670091677140429,0.0,0.0024426499861986708],[-0.0019254451885580637,5.491515370419586,0.008725522266985447],[0.0,0.0,5.65212175]],"pbc":[true,true,true],"a":3.67009249,"b":5.49152264,"c":5.65212175,"alpha":89.90896226,"beta":8... | 0.003458 | 0.006877 | [
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cd-251023-5e5081696984446bb250d358e8f325c3 | Be4 O4 | Be2 O2 | P6_3mc | 186 | 0.000005 | 2026-02-20 12:36:03 | 1,064 | 1.770932 | 1.788463 | 1.770622 | 0.017531 | 0.017842 | 0.000311 | 0.017842 | -56.907969 | 0.000762 | 0.000839 | 0.000762 | -56.856216 | 0.001355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6956622947583875, -4.87484250779e-05, -0.0002989563842252], [3.1039700932e-06, 4.382642640118083, 0.0001974494598149], [0.0002440904180673, -0.0001711195417557, 4.667248516620754]], "pbc": [true, true, true], "a": 2.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.709758643916144,0.0,-0.0004422183688149073],[0.00008272957368354755,4.4013927345141655,0.0003598253816371783],[0.0,0.0,4.69121193]],"pbc":[true,true,true],"a":2.7097586800000006,"b":4.401392750000001,"c":4.69121193,"alpha":89... | 0.000788 | 0.000839 | [
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cd-251023-a729a7ccde1542a8a20f29f54cdef067 | Al3 Ga1 N4 | Al3 Ga1 N4 | Pm | 6 | 0.000332 | 2026-02-20 12:49:10 | 1,064 | 2.231639 | 2.275745 | 2.236965 | 0.044106 | 0.03878 | 0.005326 | 0.044106 | -56.780447 | 0.003764 | 0.004087 | 0.003733 | -56.961079 | 0.004345 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.141715032498481, 0.0001592425319162, 5.39319784154e-05], [4.94016544917e-05, 5.0704633131225805, -0.0049483255325187], [0.0002826690795822, -0.000614437359714, 5.440326917811083]], "pbc": [true, true, true], "a": 3.14... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1481605880922205,0.0,-0.00010959922384724536],[-0.0002079485740770776,5.081986934098284,-0.004384821147498081],[0.0,0.0,5.45217081]],"pbc":[true,true,true],"a":3.1481605899999994,"b":5.081988830000001,"c":5.45217081,"alpha":9... | 0.003861 | 0.004087 | [
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cd-251023-3b03d0fbec4a4f8184069176925fc33b | Cs2 N2 O4 | Cs2 N2 O4 | Imm2 | 44 | -0.00006 | 2026-02-20 12:42:09 | 1,064 | 1.441284 | 1.778683 | 1.501899 | 0.337399 | 0.276784 | 0.060615 | 0.337399 | -45.729929 | 0.000937 | 0.003795 | 0.001065 | -45.793385 | 0.007831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.777038994071935, -0.0015380075562916, 0.0440729515422603], [-0.0099087213850636, 6.160487867757383, -0.0075777674886215], [-0.009186187990329, 0.0015954689443661, 7.1019895741056995]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.916897853862549,0.0,0.050238148374536204],[-0.008255586072745295,6.049917918283274,-0.008922175484995505],[0.0,0.0,7.04705349]],"pbc":[true,true,true],"a":4.9171545,"b":6.049930129999999,"c":7.04705349,"alpha":90.08449737,"be... | 0.001932 | 0.003795 | [
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cd-251023-86eb4eb9e81f497eb347839f3c9e6c1d | K2 N3 O9 | K2 N3 O9 | Pm | 6 | 0.002092 | 2026-02-20 12:29:18 | 1,064 | 1.846685 | 1.916966 | 1.43078 | 0.070281 | 0.486186 | 0.415905 | 0.486186 | -82.003315 | 0.040586 | 0.02144 | 0.015236 | -82.168648 | 0.038067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.839986091230054, 0.0006747632198686, 0.8717267548364677], [0.0029927213113896, 5.320166774014725, -0.0205281434117779], [0.037922125034957, 0.0012798291092685, 8.736003910332533]], "pbc": [true, true, true], "a": 4.91... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.840819275148354,0.0,0.9099625196853246],[0.002456353014645321,5.385645755024863,-0.022807891081364936],[0.0,0.0,9.31846803]],"pbc":[true,true,true],"a":4.92560281,"b":5.385694609999999,"c":9.31846803,"alpha":90.24264276000001... | 0.025754 | 0.040586 | [
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cd-251119-d72cd9443fb246a4b949f685c690bf32 | Na2 N1 O5 | Na2 N1 O5 | P1 | 1 | 0.005531 | 2026-02-20 12:58:41 | 1,064 | 1.129128 | 1.795784 | 1.668035 | 0.666655 | 0.127748 | 0.538907 | 0.666655 | -42.569812 | 0.127399 | 0.042878 | 0.070292 | -42.568497 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.514373300979774, -0.0165701441108179, 0.6409365192257176], [0.1571531175031384, 4.6012931169995595, -0.1355900779975471], [0.2960443119842717, 0.0912203117639925, 6.629153331132092]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.668655018090452,0.0,0.49027193063804586],[0.20848066418132025,4.77012011840872,-0.21228979451272872],[0.0,0.0,6.7414944]],"pbc":[true,true,true],"a":3.70126954,"b":4.77939087,"c":6.7414944,"alpha":92.54578726,"beta":82.388202... | 0.08019 | 0.127399 | [
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cd-251023-4f53174fd53b4689a0b02fb66f8a708b | K1 Rb1 P1 O2 F3 | K1 Rb1 P1 O2 F3 | P1 | 1 | 0.0062 | 2026-02-20 12:22:17 | 1,064 | 1.467856 | 1.462874 | 1.505258 | 0.004982 | 0.042384 | 0.037402 | 0.042384 | -42.81943 | 0.000613 | 0.000581 | 0.000764 | -43.151707 | 0.046734 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.007921614514745, -0.0541462673359146, -1.617271008010152], [0.0741767931998937, 4.890425842792051, -0.8053606818278262], [-0.2644224447039971, 0.0465472921683021, 6.241698024833741]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.006941327850577,0.0,-1.4693287802817874],[0.08118467968666543,4.94998194288344,-0.8715279956914568],[0.0,0.0,6.49236264]],"pbc":[true,true,true],"a":5.21808284,"b":5.026775630000001,"c":6.49236264,"alpha":99.98423166,"beta":1... | 0.000653 | 0.000764 | [
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cd-251023-322be79dd2534011b74f71b73b285b99 | K2 C4 O8 | K2 C4 O8 | P1 | 1 | 0.00587 | 2026-02-20 13:03:04 | 1,064 | 1.599782 | 1.58515 | 1.601469 | 0.014632 | 0.016319 | 0.001687 | 0.016319 | -97.599311 | 0.001719 | 0.001356 | 0.001655 | -98.033264 | 0.056853 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.351656322904868, 0.042150394342931, -0.9084945683209933], [-1.1488106735134962, 5.089406262545307, 0.9188864544726082], [-0.0805863915228848, 0.0545166998920278, 8.439529240073028]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.5364727940240686,0.0,-0.8412791936472944],[-1.2296495930739426,5.362841052424798,0.8556987332150118],[0.0,0.0,8.30465402]],"pbc":[true,true,true],"a":5.60002515,"b":5.56815253,"c":8.30465402,"alpha":81.15990705,"beta":98.6401... | 0.001577 | 0.001719 | [
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cd-251029-53851e54ad9045bd8ae000145ef4b356 | Cs2 K1 Rb1 F4 | Cs4 K2 Rb2 F8 | C2/m | 12 | 0.001651 | 2026-02-20 13:25:14 | 1,064 | 1.541655 | 1.540098 | 1.54026 | 0.001558 | 0.000162 | 0.001395 | 0.001558 | -32.127472 | 0.000778 | 0.000779 | 0.000779 | -32.552944 | 0.005658 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9968431164194715, -0.0014949420757842, 0.9172321516126427], [1.0557976951948298, 5.332874853577171, -4.585801918562724], [-0.0050121474812786, 0.012494662169776, 9.192608496061672]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.035035854044867,0.0,0.9262686141480471],[1.066920111122717,5.379139563864111,-4.626712662927361],[0.0,0.0,9.26112511]],"pbc":[true,true,true],"a":4.13998646,"b":7.17495164,"c":9.26112511,"alpha":130.1538563,"beta":77.07137308... | 0.000779 | 0.000779 | [
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cd-251023-405e18f0a0124da3b28a85775afce617 | Rb2 C2 N2 O2 | Rb3 C3 N3 O3 | R3m | 160 | 0.000009 | 2026-02-20 13:09:48 | 1,064 | 1.405418 | 1.774487 | 1.405205 | 0.369069 | 0.369282 | 0.000213 | 0.369282 | -54.81808 | 0.000569 | 0.002141 | 0.000569 | -54.873295 | 0.00245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.485496653049223, 0.0012179373896348, 0.0045562774361243], [0.0416704674491429, 5.455777624885951, -2.590057618061191], [0.0048889976880696, 0.0052976883023109, 7.763782686408211]], "pbc": [true, true, true], "a": 4.48... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.5102825148811725,0.0,0.0017386665277046133],[0.042073904509266666,5.459659798971058,-2.6066029312372003],[0.0,0.0,7.80212719]],"pbc":[true,true,true],"a":4.51028285,"b":6.05012679,"c":7.80212719,"alpha":115.52052687,"beta":89... | 0.001093 | 0.002141 | [
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cd-251023-ec6b1da6be3f4a058a870d536388a572 | S2 O6 | S2 O6 | Pc | 7 | 0.007252 | 2026-02-20 12:37:24 | 1,064 | 1.566972 | 1.610466 | 1.56413 | 0.043494 | 0.046337 | 0.002843 | 0.046337 | -45.93921 | 0.001244 | 0.001304 | 0.001119 | -45.97681 | 0.051568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.38115625000461, 0.0100660364591159, 0.0136968711230032], [0.1710697707109949, 5.950878914979836, 0.0562969467276354], [-0.0068455517884156, -0.0054698881145366, 5.797050341071127]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.392239699045324,0.0,0.01993760584272034],[0.15639833547086157,6.705434165727752,0.06647298558049491],[0.0,0.0,6.19333006]],"pbc":[true,true,true],"a":4.39228495,"b":6.70758723,"c":6.19333006,"alpha":89.43218273,"beta":89.7399... | 0.001222 | 0.001304 | [
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cd-251023-4a60b25ad5924d49ad46c9d0e1ccb8a7 | Mg2 Ge2 N4 | Mg1 Ge1 N2 | P-4m2 | 115 | 0.00876 | 2026-02-20 12:27:05 | 1,064 | 2.524812 | 2.524693 | 2.39092 | 0.000119 | 0.133773 | 0.133892 | 0.133892 | -49.125875 | 0.026022 | 0.025983 | 0.009975 | -49.415039 | 0.007104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.444810872005896, 0.0007780480921375, -8.93721686672e-05], [-0.0006889009006483, 4.44550048080099, -0.0009661095071097], [0.0003460347066237, 0.000820769804694, 4.835351184027854]], "pbc": [true, true, true], "a": 4.44... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4954882316717555,0.0,-0.00040594189090105475],[-0.001483866277580272,4.497025730586773,-0.0017086465594097014],[0.0,0.0,4.78174215]],"pbc":[true,true,true],"a":4.49548825,"b":4.4970263,"c":4.78174215,"alpha":90.02176955000002... | 0.02066 | 0.026022 | [
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cd-251023-86995de8f0944a6c819ee7ef08641298 | K1 Rb1 N1 O5 | K2 Rb2 N2 O10 | Amm2 | 38 | 0.000989 | 2026-02-20 11:55:57 | 1,064 | 1.508976 | 1.763524 | 1.677075 | 0.254547 | 0.086449 | 0.168099 | 0.254547 | -42.593982 | 0.020246 | 0.014687 | 0.008974 | -42.759274 | 0.016262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.283169372102773, -0.0115667269390682, 0.0229903712174834], [0.0126317974561422, 4.965608974053636, -2.7332696093623245], [-0.0146894071367784, 0.0079091398254261, 5.645248337247931]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.42529913657099,0.0,0.03708886115005825],[0.016672789959118698,4.998324197551227,-2.7544453089069796],[0.0,0.0,5.67463144]],"pbc":[true,true,true],"a":5.42542591,"b":5.707056309999999,"c":5.67463144,"alpha":118.85787130000001,... | 0.014635 | 0.020246 | [
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cd-251023-a83031b707d6456eb13fd62de41ee4fd | Rb6 Sr1 F7 | Rb18 Sr3 F21 | R-3 | 148 | 0.002506 | 2026-02-20 13:06:58 | 1,064 | 1.411811 | 1.417333 | 1.416983 | 0.005522 | 0.00035 | 0.005172 | 0.005522 | -57.16562 | 0.09116 | 0.097119 | 0.080876 | -58.56369 | 0.011013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.992420486045433, 0.0127339191269442, 1.1610532135589329], [-1.3650762653571475, 6.8578891934365505, 1.1680774819662132], [-0.0116289969180577, -0.0146633586945371, 7.083795235129888]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.963081059112236,0.0,1.1676676882352426],[-1.3718402999126376,6.827274973234252,1.1751075470508805],[0.0,0.0,7.05431555]],"pbc":[true,true,true],"a":7.06030776,"b":7.062188549999999,"c":7.05431555,"alpha":80.42176130000001,"be... | 0.089718 | 0.097119 | [
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cd-251023-6d20af39b5614cba99b385c876b72f8d | Cs2 Na2 F4 | Cs2 Na2 F4 | P4/nmm | 129 | 0.002343 | 2026-02-20 12:53:24 | 1,064 | 1.525385 | 1.52473 | 1.533428 | 0.000656 | 0.008698 | 0.008042 | 0.008698 | -33.049752 | 0.000754 | 0.000754 | 0.000783 | -33.196106 | 0.010249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.28596996866284, 6.122508088e-05, 0.001385389994896], [-0.0002416222422685, 4.315313984452689, -0.0026773690388099], [0.0090942404775712, -0.0049201853844146, 8.51909770506789]], "pbc": [true, true, true], "a": 4.28597... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.353018370467916,0.0,-0.0032450319289241037],[-0.0003056713472716561,4.3958555448239265,-0.0001999716883021049],[0.0,0.0,8.74503836]],"pbc":[true,true,true],"a":4.35301958,"b":4.395855559999999,"c":8.74503836,"alpha":90.002606... | 0.000764 | 0.000783 | [
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cd-251023-49503b4a275e4175ab401517e035d73d | K1 Na3 F4 | K1 Na3 F4 | P1 | 1 | 0.007247 | 2026-02-20 12:09:46 | 1,064 | 1.366492 | 1.364735 | 1.365174 | 0.001757 | 0.00044 | 0.001318 | 0.001757 | -33.801207 | 0.000512 | 0.000513 | 0.000513 | -33.905437 | 0.029102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.497280711560896, 0.017159539671493, -0.8725258932414027], [-0.8522741516496766, 5.613292080703288, -1.6129064531235173], [-0.0389635115765339, 0.0160266946076964, 6.117981162998948]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6301308892994633,0.0,-0.8584832540243226],[-0.9293689951163371,5.763258691860111,-1.6508747479411716],[0.0,0.0,6.18155379]],"pbc":[true,true,true],"a":3.73026055,"b":6.06665187,"c":6.18155379,"alpha":105.79062941,"beta":103.3... | 0.000513 | 0.000513 | [
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cd-251023-5ea07e049b314c3fb9da098e84ebdab1 | K2 Rb2 O4 | K4 Rb4 O8 | Aem2 | 39 | 0.00123 | 2026-02-20 13:27:46 | 1,064 | 1.712253 | 1.714121 | 1.719189 | 0.001868 | 0.005068 | 0.006936 | 0.006936 | -31.949911 | 0.003417 | 0.003267 | 0.00349 | -32.141563 | 0.006669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.994822961877519, 0.0008058984725211, -0.2202275293961398], [-0.0013466211510279, 6.677817640613431, -0.0072247779464097], [0.084439234799939, 0.0046084987831133, 5.005870902827324]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.009568987314911,0.0,-0.3054142274183599],[-0.0025454460377926824,6.7920945372317885,-0.01343922548447075],[0.0,0.0,5.02112804]],"pbc":[true,true,true],"a":5.01887032,"b":6.79210831,"c":5.02112804,"alpha":90.11336854,"beta":93... | 0.003391 | 0.00349 | [
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cd-251023-b6765820eab14d928d07993701996cac | Ca2 C3 O9 | Ca2 C3 O9 | P1 | 1 | 0.008639 | 2026-02-20 12:44:26 | 1,064 | 1.980443 | 1.926138 | 1.680976 | 0.054305 | 0.245162 | 0.299467 | 0.299467 | -100.799778 | 0.242597 | 0.678534 | 0.377995 | -101.247238 | 0.032289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6686097616549285, 0.0700323201326727, -0.8481218613842518], [-0.5128875315678244, 6.156524782173038, -1.3936304530217825], [0.0049085007241623, 0.0905653689037413, 7.166417259580111]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.739436568936022,0.0,-0.8675224962119065],[-0.6270460756232781,6.2221263005120715,-1.4982680608016954],[0.0,0.0,7.30064968]],"pbc":[true,true,true],"a":4.81817956,"b":6.43061814,"c":7.30064968,"alpha":103.47315451,"beta":100.3... | 0.433042 | 0.678534 | [
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cd-251023-0cd0246a894e444896f5c40fcac78bdb | Na4 O4 | Na4 O4 | Immm | 71 | 0.000335 | 2026-02-20 13:57:11 | 1,064 | 1.554969 | 1.478006 | 1.736233 | 0.076962 | 0.258227 | 0.181264 | 0.258227 | -33.893227 | 0.005209 | 0.001488 | 0.002131 | -33.689278 | 0.010768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5196830128457868, 0.000185031465217, 0.0002672763978333], [1.31393288516e-05, 6.001659471607605, 0.0003427822504246], [-0.0002810993340489, -0.0001899983236684, 4.757665578123229]], "pbc": [true, true, true], "a": 3.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.631734166619057,0.0,0.000492403719097297],[-0.0003024925724259806,6.113918132536996,0.0006054665392559543],[0.0,0.0,4.95895372]],"pbc":[true,true,true],"a":3.6317342,"b":6.11391817,"c":4.95895372,"alpha":89.99432595000002,"be... | 0.002943 | 0.005209 | [
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cd-251023-4c20a64b1af3474f9ea033e5e6f5dd3f | Rb3 S1 O3 F1 | Rb9 S3 O9 F3 | R3m | 160 | 0.005555 | 2026-02-20 13:39:40 | 1,064 | 1.646907 | 1.647119 | 1.646451 | 0.000213 | 0.000668 | 0.000455 | 0.000668 | -39.053893 | 0.001397 | 0.001396 | 0.001397 | -39.331917 | 0.055343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5095872450437255, 0.2107449116404012, -0.142130451034895], [0.1442555373401692, 5.513413866434635, 0.1544607299716181], [-0.2180863642430021, 0.2029566684077536, 5.509053845838787]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.629602751670747,0.0,0.07762784171026371],[-0.06807397053300134,5.645623838468739,-0.05321169441932106],[0.0,0.0,5.63312318]],"pbc":[true,true,true],"a":5.63013794,"b":5.646284980000001,"c":5.63312318,"alpha":90.53997462999999... | 0.001397 | 0.001397 | [
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cd-251023-47157105ce254f54961e4a68aa3e9891 | Na1 B2 O2 F3 | Na1 B2 O2 F3 | P1 | 1 | 0.006861 | 2026-02-20 14:56:26 | 1,064 | 1.4858 | 1.411807 | 1.436176 | 0.073992 | 0.024368 | 0.049624 | 0.073992 | -51.344556 | 0.000639 | 0.000425 | 0.000453 | -51.468048 | 0.019201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341388978763175, 0.0364063138631827, 1.1052553972303905], [-0.2487861181158783, 4.662462275988492, 0.1586524520617014], [0.0397321977289666, -0.0117945304285405, 4.7318297322238925]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.346234186650789,0.0,1.0978920548536115],[-0.29358789462395213,4.796592034495165,0.17739969709307504],[0.0,0.0,4.85851304]],"pbc":[true,true,true],"a":4.48275792,"b":4.80884182,"c":4.85851304,"alpha":87.88586085,"beta":75.8232... | 0.000506 | 0.000639 | [
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-0.138923172242... | 4 | 4 | 0.046078 | -0.001633 | 0.05004 | 0.000135 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-14a5f264a8cc45c6938dcf051f880d5c | Cs2 N6 | Cs2 N6 | P4/mbm | 127 | 0.000305 | 2026-02-20 14:54:39 | 1,064 | 1.556599 | 1.97206 | 1.970512 | 0.415461 | 0.001547 | 0.413913 | 0.415461 | -52.926989 | 0.000932 | 0.004386 | 0.004364 | -52.954433 | 0.005043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.097719361665715, 0.0008165792989563, 0.0023003859822694], [-0.0109742418528962, 6.579340601054293, 0.0046922212893494], [-0.0005267780067902, -0.0040146941072616, 6.576765462270273]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.188595522653036,0.0,0.0026485120707335306],[-0.012565462446310011,6.631680358433365,0.008776352564711208],[0.0,0.0,6.62719821]],"pbc":[true,true,true],"a":4.188596359999999,"b":6.631698069999999,"c":6.62719821,"alpha":89.9241... | 0.003227 | 0.004386 | [
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0.03492158... | 8 | 8 | 0.515437 | 0.060346 | 0.514619 | 0.040283 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-d7a1e02e7d4d4ce2b0f1b72705f65506 | K3 Na1 O4 | K3 Na1 O4 | Pm | 6 | 0.003057 | 2026-02-20 15:02:01 | 1,064 | 1.617226 | 1.756477 | 1.593583 | 0.139251 | 0.162894 | 0.023643 | 0.162894 | -32.593957 | 0.004421 | 0.003131 | 0.002479 | -32.80368 | 0.021255 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8750866103884696, -0.0043955920012593, -0.0085140048082633], [0.0121073835210131, 5.6400727255950045, -0.5711258946621574], [0.0105435465635757, 0.0339200631350254, 6.666280038747019]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.887717254507994,0.0,-0.01471697420454095],[0.019445395809541247,5.814612040017492,-0.604096076874209],[0.0,0.0,6.70760699]],"pbc":[true,true,true],"a":3.88774511,"b":5.8459407599999995,"c":6.70760699,"alpha":95.93130429,"beta... | 0.003344 | 0.004421 | [
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cd-251023-4ba572cdea57404980f161e92cc6fefa | Cs1 Na1 N1 O5 | Cs2 Na2 N2 O10 | C2 | 5 | 0.003729 | 2026-02-20 15:02:00 | 1,064 | 1.48621 | 1.80745 | 1.739295 | 0.32124 | 0.068154 | 0.253086 | 0.32124 | -42.525938 | 0.00434 | 0.008603 | 0.006986 | -42.569168 | 0.009443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.710768083740097, -0.0021144128624211, 0.0156777731766843], [0.0121926802775956, 5.172237385478568, -2.5216674660315825], [0.0005248821970863, -0.0409291516524854, 5.7165249035378185]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.860042591751918,0.0,0.015145215033835594],[0.015111033495672718,5.191700478669771,-2.48563141987594],[0.0,0.0,5.71906028]],"pbc":[true,true,true],"a":4.86006619,"b":5.756070340000001,"c":5.71906028,"alpha":115.58361548,"beta"... | 0.006643 | 0.008603 | [
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cd-251030-d37aba575ad8490bb58b86051088ded3 | K1 Rb1 N2 O4 | K1 Rb1 N2 O4 | Pmm2 | 25 | 0.000467 | 2026-02-20 15:06:41 | 1,064 | 1.81202 | 1.396818 | 1.467311 | 0.415202 | 0.070493 | 0.34471 | 0.415202 | -45.940835 | 0.004249 | 0.000859 | 0.000988 | -46.092896 | 0.005695 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.930042090483298, 0.0014913889985863, 0.00116223902802], [0.0010999078262566, 4.271840318000551, 0.0315937322473517], [-0.0005819109387221, 0.0118457440792991, 6.517062864256339]], "pbc": [true, true, true], "a": 5.930... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.915365531580615,0.0,0.0016794867326100664],[-7.726704458808565e-6,4.342703233416592,0.023642486497615658],[0.0,0.0,6.49074749]],"pbc":[true,true,true],"a":5.915365769999999,"b":4.342767590000001,"c":6.49074749,"alpha":89.6880... | 0.002032 | 0.004249 | [
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cd-251023-9c555288b5af4e03bec9aaf35fe47ac5 | K7 F7 | K7 F7 | Pm | 6 | 0.003704 | 2026-02-20 15:00:50 | 1,064 | 1.429511 | 1.432341 | 1.429441 | 0.00283 | 0.0029 | 0.00007 | 0.0029 | -57.342204 | 0.00056 | 0.000559 | 0.00056 | -58.3022 | 0.015275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7196562535370585, -0.0003671603888465, -0.0002093271253241], [-0.0007108043264053, 6.849796250810128, -0.0776815373504811], [0.0001240510878201, 0.0500021871963246, 11.030861685503611]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.776575591189597,0.0,-0.0002579657048753527],[-0.00003202490926260778,6.824062067363005,-0.11021331613662698],[0.0,0.0,11.1972838]],"pbc":[true,true,true],"a":3.7765755999999997,"b":6.82495202,"c":11.1972838,"alpha":90.9252859... | 0.000559 | 0.00056 | [
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cd-251023-8b4fe10ace9d4133a93c69842c1ef82e | K1 Na2 N1 O4 | K1 Na2 N1 O4 | Pmm2 | 25 | 0.007511 | 2026-02-20 15:12:15 | 1,064 | 1.978662 | 1.863969 | 1.859429 | 0.114693 | 0.00454 | 0.119233 | 0.119233 | -39.919692 | 0.971187 | 1.432508 | 1.127819 | -40.103413 | 0.024619 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.576721959746963, 0.0026576430286866, 0.002377635593128], [0.0112699441934204, 4.76883544269807, -0.004833043574018], [-0.0003846957934643, 0.0043309519916718, 5.27214347913836]], "pbc": [true, true, true], "a": 4.5767... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6502173548059105,0.0,0.0028366673911405294],[0.008585256464925918,4.874723220955774,-0.008978754974532911],[0.0,0.0,5.41512555]],"pbc":[true,true,true],"a":4.65021822,"b":4.87473905,"c":5.41512555,"alpha":90.10553284000001,"b... | 1.177171 | 1.432508 | [
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cd-251023-e635e15c0be0487db8dd25cc39bc2fd6 | K6 P1 O4 F3 | K6 P1 O4 F3 | P1 | 1 | 0.004354 | 2026-02-20 16:04:27 | 1,064 | 1.525943 | 1.540844 | 1.526074 | 0.014902 | 0.014771 | 0.000131 | 0.014902 | -69.96854 | 0.000852 | 0.000941 | 0.000852 | -70.545403 | 0.021476 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.450804398843845, -0.032245733974683, -0.2210375256020788], [-2.708535625962496, 5.755724562084773, -0.7787068655604498], [0.1066963730780714, 0.0348713147473198, 8.257802724379022]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.500698700747664,0.0,-0.2943717285182265],[-2.6887210856443327,5.821421100248756,-0.7759270935358542],[0.0,0.0,8.33732945]],"pbc":[true,true,true],"a":5.508569769999999,"b":6.4591197199999995,"c":8.33732945,"alpha":96.89954313... | 0.000882 | 0.000941 | [
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cd-251023-7335f5147cac45ab8067c1a53664edbe | Cs3 Rb1 F4 | Cs3 Rb1 F4 | Pm-3m | 221 | 0.00126 | 2026-02-20 15:59:34 | 1,064 | 1.561218 | 1.561218 | 1.561186 | 0 | 0.000032 | 0.000032 | 0.000032 | -31.826389 | 0.000833 | 0.000833 | 0.000833 | -32.17284 | 0.008745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.999554285369706, 0.000370271836689, -0.0003479143173608], [-0.0003114483407437, 5.999637724115405, 0.0009322969523947], [-0.0001753431550849, 0.0004353853406806, 5.999606183753186]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.049633237499265,0.0,-0.0001739455745597538],[-0.0006873975848152252,6.046591660195179,0.0005007147242521974],[0.0,0.0,6.04819511]],"pbc":[true,true,true],"a":6.0496332399999995,"b":6.0465917199999994,"c":6.04819511,"alpha":89... | 0.000833 | 0.000833 | [
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cd-251023-0baec74b820f4542bfd7afc07e20233c | Cs3 P1 O4 | Cs6 P2 O8 | Imm2 | 44 | 0.003441 | 2026-02-20 16:02:11 | 1,064 | 1.751115 | 1.759688 | 1.750486 | 0.008574 | 0.009202 | 0.000628 | 0.009202 | -44.670066 | 0.001542 | 0.001648 | 0.001542 | -44.67944 | 0.02246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.309084542902659, -0.0291274878163586, -0.2829033782529479], [-3.0491680680851663, 4.555358005185269, -3.140718719123626], [0.1049515653594685, -0.0021214261993324, 6.315732381942318]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.317943322196126,0.0,-0.38925735445682474],[-2.9772320907745766,4.674691137550583,-3.109119822025205],[0.0,0.0,6.3541924]],"pbc":[true,true,true],"a":6.32992331,"b":6.354783570000001,"c":6.3541924,"alpha":119.29173194999998,"b... | 0.001577 | 0.001648 | [
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-0.1... | 8 | 8 | 0.031862 | 0.008475 | 0.031568 | 0.015775 | crystal-diffusers | test_08-25_11-04/epoch=159-step=2560.ckpt |
cd-251023-664b163e54394e5997aea4950f21610d | Rb2 B1 F5 | Rb4 B2 F10 | Cm | 8 | 0.009683 | 2026-02-20 16:06:35 | 1,064 | 1.390504 | 1.38163 | 1.379094 | 0.008874 | 0.002536 | 0.01141 | 0.01141 | -40.386 | 0.000467 | 0.000434 | 0.000435 | -40.835899 | 0.036397 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.242203955779355, 0.044372308327906, 0.3426791884957285], [-0.4423944498547032, 6.160617786207868, -0.8273620051012777], [-0.0716216941608086, 0.1407637960557942, 6.225973196460564]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.291731088923511,0.0,0.40391857291337074],[-0.510351654727281,6.327794868068826,-1.00308705772156],[0.0,0.0,6.42639307]],"pbc":[true,true,true],"a":4.31069669,"b":6.42710124,"c":6.42639307,"alpha":98.97894255000001,"beta":84.6... | 0.000446 | 0.000467 | [
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cd-251023-55cf3a6c76a1401b9c078b7f77768f38 | Rb1 N2 O5 | Rb1 N2 O5 | P1 | 1 | 0.009785 | 2026-02-20 16:08:16 | 1,064 | 1.849983 | 1.544318 | 1.443094 | 0.305664 | 0.101224 | 0.406889 | 0.406889 | -47.336489 | 0.006054 | 0.004403 | 0.004574 | -47.470547 | 0.028597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.573416742831696, -0.0023197846504812, 0.1403347671829069], [-0.0348043142277827, 4.8533709788899815, 0.5355844112759623], [-0.069808180939428, 0.1346222674564793, 5.579446282644211]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.553472075730925,0.0,0.22665696555631618],[-0.022959789392561988,4.948223043357831,0.4662140765347003],[0.0,0.0,6.13250748]],"pbc":[true,true,true],"a":5.55809549,"b":4.970190539999999,"c":6.13250748,"alpha":84.61762539,"beta"... | 0.00501 | 0.006054 | [
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cd-251023-afa23e2a0ce341cdb5c377384a593292 | K1 I2 O6 | K1 I2 O6 | P3 | 143 | 0.009203 | 2026-02-20 16:18:09 | 1,064 | 2.23052 | 2.697796 | 2.70445 | 0.467275 | 0.006654 | 0.47393 | 0.47393 | -38.655794 | 0.374061 | 1.020148 | 1.013681 | -38.817028 | 0.047129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.417871641649856, 0.0065048884429065, 0.0056206177126246], [-0.0064467821663886, 5.102921903627083, -2.937953207778903], [-0.0057394097548301, -0.0055858353837753, 5.8888721007910725]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.683506442407774,0.0,0.011231500210796577],[-0.016039229071049977,5.220368424103837,-3.0110974529756307],[0.0,0.0,6.04534288]],"pbc":[true,true,true],"a":5.68351754,"b":6.026542259999999,"c":6.04534288,"alpha":119.976140209999... | 0.80263 | 1.020148 | [
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cd-251027-12fc5fc4e29f4313a16cd0a995782832 | Rb1 Na1 N6 | Rb1 Na1 N6 | P2/m | 10 | 0.003157 | 2026-02-20 16:21:18 | 1,064 | 1.424711 | 2.277772 | 1.50353 | 0.853061 | 0.774242 | 0.078819 | 0.853061 | -53.088417 | 0.000597 | 0.006629 | 0.001264 | -53.065639 | 0.012651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.974716814875398, 0.0060121094363246, 0.0054699049293816], [0.0382799072210309, 5.121279604174797, -2.491503208966408], [0.0078441616674808, 0.0134469170276414, 7.235054225903286]], "pbc": [true, true, true], "a": 3.97... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.084231870927709,0.0,0.0011399018694519174],[0.0342675040321604,5.161359902899629,-2.55236294270392],[0.0,0.0,7.3832549]],"pbc":[true,true,true],"a":4.08423203,"b":5.75806972,"c":7.3832549,"alpha":116.31252237,"beta":89.984008... | 0.00283 | 0.006629 | [
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0.045137... | 8 | 8 | 0.703348 | 0.030497 | 0.722473 | 0.030073 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=739-step=14060.ckpt |
cd-251023-aa5b43719ba9458ca6a661120f36afea | Na1 N2 O6 | Na1 N2 O6 | P1 | 1 | 0.006114 | 2026-02-20 16:10:35 | 1,064 | 1.882388 | 1.958065 | 1.803354 | 0.075678 | 0.154711 | 0.079034 | 0.154711 | -52.593493 | 0.041038 | 0.043819 | 0.042255 | -52.646049 | 0.041301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.729215255004959, 0.0265474956874121, -0.0440988820770264], [-0.1503801233430482, 4.276206283865746, -1.516162359905539], [0.0511414148985879, 0.0190097568455882, 6.31568028207012]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.805753951624653,0.0,-0.08572378103211445],[-0.16507837888610774,4.383139930096499,-1.5972787416256784],[0.0,0.0,6.60457434]],"pbc":[true,true,true],"a":4.80651845,"b":4.668025909999999,"c":6.60457434,"alpha":110.00940284,"bet... | 0.042371 | 0.043819 | [
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cd-251023-8c77053d07024627876704aeda5f082b | Rb3 C1 O3 F1 | Rb9 C3 O9 F3 | R3m | 160 | 0.004108 | 2026-02-20 16:08:39 | 1,064 | 1.588648 | 1.591163 | 1.586664 | 0.002516 | 0.0045 | 0.001984 | 0.0045 | -44.162067 | 0.00107 | 0.001068 | 0.00104 | -44.361103 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4217361068671925, -0.2708609869494139, -0.0778401453879475], [-0.0577733966584831, 5.425702484026963, -0.0857952560829828], [-0.2680081251360094, -0.2510507400641416, 5.413824922991327]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.578181740675111,0.0,0.19562474765288348],[0.2183549615612299,5.5698259944462585,0.18042223663173249],[0.0,0.0,5.57381681]],"pbc":[true,true,true],"a":5.58161093,"b":5.57702364,"c":5.57381681,"alpha":88.14610133,"beta":87.9914... | 0.001059 | 0.00107 | [
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cd-251023-a89211d2244c4c3e8721b5171050ac8d | K1 As2 O4 F1 | K1 As2 O4 F1 | P1 | 1 | 0.006063 | 2026-02-20 16:11:29 | 1,064 | 1.731908 | 1.85435 | 1.78855 | 0.122442 | 0.0658 | 0.056642 | 0.122442 | -44.364977 | 0.002108 | 0.003667 | 0.003075 | -44.403816 | 0.052329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.733565235377481, 0.0959984441569818, -0.1012454205028896], [-0.163603811297988, 5.61245681884062, -0.8985274756319331], [0.1191444814910575, -0.0381846209133881, 4.620503468251059]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.983625291934183,0.0,-0.25222061347564734],[-0.24144768271123232,5.756841733196076,-0.8507974460644891],[0.0,0.0,4.63951384]],"pbc":[true,true,true],"a":5.98893871,"b":5.824378079999999,"c":4.63951384,"alpha":98.39954911,"beta... | 0.00295 | 0.003667 | [
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cd-251124-2544829ae5c44f56908d172666b4a354 | Na5 N9 | Na5 N9 | P1 | 1 | 0.005942 | 2026-02-20 16:15:05 | 1,064 | 1.492662 | 2.280325 | 2.107429 | 0.787663 | 0.172895 | 0.614768 | 0.787663 | -54.424119 | 1.721522 | 1.63514 | 2.048965 | -81.621651 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.679494627715789, 0.3881334607490388, 0.1093227064146958], [0.1990885092365857, 4.242311603871811, 1.2321313995403742], [-0.4525748788006287, 3.081031471694261, 14.419535839595715]], "pbc": [true, true, true], "a": 3.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.324115592406246,0.0,0.3718474980601761],[-0.0013031438204393786,5.334405831667756,0.01105693220166132],[0.0,0.0,15.44775494]],"pbc":[true,true,true],"a":3.3448490300000002,"b":5.334417449999999,"c":15.44775494,"alpha":89.8812... | 1.801876 | 2.048965 | [
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0.01315406586... | 8 | 6 | 0.724044 | 0.083097 | 0.639652 | 1.762304 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-559166c9f99948ab848b9b01ccbbda27 | Rb4 Na1 P2 O7 | Rb4 Na1 P2 O7 | Pm | 6 | 0.00755 | 2026-02-20 16:18:26 | 1,064 | 1.630338 | 1.651637 | 1.658132 | 0.021298 | 0.006496 | 0.027794 | 0.027794 | -79.182371 | 0.001656 | 0.001786 | 0.001779 | -79.251221 | 0.020089 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.673687813501282, -0.0141275157687336, 0.363596889144315], [-0.0219749266918149, 5.988729637102109, -0.0181870074255088], [-0.0019863835271103, 0.0110075362968012, 7.880094273783013]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.766707846459498,0.0,0.3671124133595236],[-0.006600414088848275,6.094642817154438,-0.026853436325082233],[0.0,0.0,7.92489863]],"pbc":[true,true,true],"a":5.778381340000001,"b":6.09470555,"c":7.92489863,"alpha":90.2524475600000... | 0.00174 | 0.001786 | [
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cd-251023-9a07ca0980284d149ad5e13169d7432d | Zn2 Ge2 N4 | Zn1 Ge1 N2 | P-4m2 | 115 | 0.003565 | 2026-02-20 16:10:46 | 1,064 | 1.823841 | 2.721904 | 1.8236 | 0.898063 | 0.898304 | 0.000241 | 0.898304 | -45.444244 | 0.430575 | 0.034075 | 0.43118 | -46.228912 | 0.005989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.451930350069049, 8.72781224635e-05, -0.0002188560542187], [0.0001873686777206, 4.715664584357884, 0.0017567173315203], [0.000418353696302, -0.0007969433894645, 4.452291110754051]], "pbc": [true, true, true], "a": 4.45... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.469843124222269,0.0,-0.0006397175580169412],[0.00009635767022928926,4.659859843653768,0.0026000113470944558],[0.0,0.0,4.46991697]],"pbc":[true,true,true],"a":4.46984317,"b":4.65986057,"c":4.46991697,"alpha":89.96803130000002,... | 0.29861 | 0.43118 | [
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cd-251023-42b5a6c8a077496b8c25782d868ce59d | Li4 B1 O3 F1 | Li8 B2 O6 F2 | Cm | 8 | 0.004389 | 2026-02-20 16:32:16 | 1,064 | 1.548193 | 1.611211 | 1.597185 | 0.063018 | 0.014026 | 0.048993 | 0.063018 | -52.458783 | 0.000775 | 0.001024 | 0.00097 | -52.478928 | 0.00795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.243259638537972, 0.002875781282422, -1.0632076529678611], [-1.778260895596426, 4.600269259664024, 0.0883267742537803], [0.0168452463964242, -0.0006244733656571, 5.5423126862203045]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3060018580257977,0.0,-1.0846338078225395],[-1.8151077321009488,4.675831365537494,0.09533766866187841],[0.0,0.0,5.60164311]],"pbc":[true,true,true],"a":3.47937908,"b":5.0166826,"c":5.60164311,"alpha":88.91107822999999,"beta":1... | 0.000923 | 0.001024 | [
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cd-251023-c5cca6a8c76246e0925d5806c97da8ff | Na2 C2 N2 O2 | Na2 C2 N2 O2 | P1 | 1 | 0.002032 | 2026-02-20 17:15:34 | 1,064 | 1.424095 | 1.922483 | 1.85572 | 0.498388 | 0.066763 | 0.431625 | 0.498388 | -39.653298 | 0.889126 | 1.293848 | 1.713971 | -55.215542 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.860542587443444, -0.5566138413366235, 0.2882772984871805], [-0.8154583069630842, 4.593139059843664, -1.3838297801708164], [0.9066195247192133, 1.526134159072293, 6.360508234435699]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7123425960675696,0.0,-0.002875864889262588],[-0.0075257502293525165,5.028626167028504,-2.0899079460202423],[0.0,0.0,6.36357136]],"pbc":[true,true,true],"a":3.71234371,"b":5.44562696,"c":6.36357136,"alpha":112.56785376,"beta":... | 1.298982 | 1.713971 | [
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cd-251201-2fd5ab275d1a45838aa2290ef2a62045 | Mg1 I2 O6 | Mg1 I2 O6 | P3 | 143 | 0.002821 | 2026-02-20 17:11:48 | 1,064 | 1.987264 | 2.278978 | 2.279922 | 0.291715 | 0.000943 | 0.292658 | 0.292658 | -42.449961 | 0.004126 | 0.006472 | 0.006491 | -42.552132 | 0.017014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.838214107737147, 0.0002700477929379, -0.0123585571849793], [-0.0066380058135751, 4.850233304579332, -2.8018193253952024], [0.0065613996606303, 0.0016526848935326, 5.601484290208117]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.096554162144412,0.0,-0.018339896546480793],[-0.0038918118557907853,4.8778508174760855,-2.8184222631058735],[0.0,0.0,5.63181202]],"pbc":[true,true,true],"a":5.0965871599999995,"b":5.63355552,"c":5.63181202,"alpha":120.01931462... | 0.005697 | 0.006491 | [
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-0.0... | 7 | 7 | 0.253602 | 0.027534 | 0.264915 | 0.012521 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-6cd0afc0959e428c9176c7115381bb62 | Cs1 Na1 B1 P1 O5 | Cs1 Na1 B1 P1 O5 | P1 | 1 | 0.006002 | 2026-02-20 17:20:20 | 1,064 | 1.606861 | 1.613227 | 1.641067 | 0.006366 | 0.02784 | 0.034207 | 0.034207 | -59.305477 | 0.000965 | 0.000992 | 0.001097 | -59.299541 | 0.022793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.494599208802375, 0.0548820108885472, 0.0265893406428386], [0.1953977379085415, 5.445262320932479, -2.848525286794963], [0.0398567030111172, 0.0743980591368359, 5.937148008956917]], "pbc": [true, true, true], "a": 4.49... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.507749931284037,0.0,-0.0038670604192581363],[0.1474243078565321,5.6404473113477565,-2.9514908086401204],[0.0,0.0,6.00333816]],"pbc":[true,true,true],"a":4.50775159,"b":6.36770585,"c":6.00333816,"alpha":117.61378836,"beta":90.... | 0.001018 | 0.001097 | [
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-0.1443... | 4 | 4 | 0.012922 | -0.002293 | 0.016474 | -0.002431 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251126-88ac35ce6f334c2f8cf3bb1c9ea72585 | Au1 N2 O6 | Au1 N2 O6 | P-1 | 2 | 0.005221 | 2026-02-20 17:18:08 | 1,064 | 1.881498 | 2.755355 | 3.117485 | 0.873857 | 0.36213 | 1.235987 | 1.235987 | -50.632914 | 0.2962 | 0.670059 | 1.091473 | -50.762417 | 0.053204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4216078265288985, -0.2198313460218023, -0.504212445602667], [-1.7763532956410266, 4.248578607464704, 0.0206724383932565], [0.1664597259432586, 0.0518183848025029, 7.233884708132035]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.571675688752601,0.0,-0.6380024496608145],[-1.6280191295392124,4.175250512388979,0.028894634311845094],[0.0,0.0,7.68750657]],"pbc":[true,true,true],"a":4.61597939,"b":4.4815173800000005,"c":7.68750657,"alpha":89.63058225,"beta... | 0.685911 | 1.091473 | [
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-0.0837749... | 7 | 6 | 0.512284 | 0.022648 | 0.320348 | 0.069594 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
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