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cd-251023-715a872be1f9424bb299b50e846ac0f2 | K10 Rb2 Te4 O2 | K10 Rb2 Te4 O2 | Immm | 71 | -0.000123 | 2025-11-20 23:34:10 | 1,064 | 2.16812 | 2.203493 | 2.115026 | 0.035373 | 0.088467 | 0.053094 | 0.088467 | -53.042953 | 0.110649 | 0.06619 | 0.091843 | -54.388561 | 0.014367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.354176793791594, 0.0, 0.0016883879311961], [0.005067478343996, 10.563443719136627, -0.0179879578116088], [0.0, 0.0, 13.05836675]], "pbc": [true, true, true], "a": 5.35417706, "b": 10.56346025, "c": 13.05836675, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.354176793791594,0.0,0.0016883879311960749],[0.005067478343996005,10.563443719136627,-0.01798795781160875],[0.0,0.0,13.05836675]],"pbc":[true,true,true],"a":5.35417706,"b":10.56346025,"c":13.05836675,"alpha":90.097566,"beta":8... | 0.089561 | 0.110649 | [
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-... | 6 | 6 | 0.154411 | 0.306463 | 0.154033 | 0.305316 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_985873_Cu3S3 | Cu3 S3 | Cu9 S9 | R3m | 160 | 0.001464 | 2025-11-20 22:57:09 | 1,064 | 1.833008 | 1.864837 | 1.399996 | 0.031829 | 0.464841 | 0.433012 | 0.464841 | -24.57472 | 3.395294 | 3.402281 | 3.668118 | -25.73946 | 0.001944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5882579819451745, -0.0019779576637506, 0.703841647894033], [1.7282311503781427, 3.1450386871648877, 0.7040504087226882], [0.0258064109032062, 0.0123644225115711, 9.368119184214924]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5882579819451745, -0.0019779576637506424, 0.703841647894033], [1.7282311503781427, 3.1450386871648877, 0.7040504087226882], [0.02580641090320622, 0.012364422511571079, 9.368119184214924]], "pbc": [true, true, true], "... | 3.488564 | 3.668118 | [
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0.0132... | 6 | 6 | 0.059263 | 0.089584 | 0.059196 | 0.089601 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-85111688738a449e8cb575ed4fc04c72 | K6 Sn4 | K6 Sn4 | Pm | 6 | -0.00007 | 2025-11-20 17:44:12 | 1,064 | 3.623208 | 2.31645 | 2.651727 | 1.306758 | 0.335277 | 0.971481 | 1.306758 | -23.380979 | 1.377729 | 1.503011 | 2.133063 | -24.621115 | 0.044086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.809339341954819, 0.0, -0.0157922198492801], [-0.0056775907565713, 7.082890311182242, -0.1310073953347794], [0.0, 0.0, 14.44585298]], "pbc": [true, true, true], "a": 4.80936527, "b": 7.08410406, "c": 14.44585298, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.809339341954819,0.0,-0.015792219849280066],[-0.005677590756571324,7.082890311182242,-0.13100739533477943],[0.0,0.0,14.44585298]],"pbc":[true,true,true],"a":4.80936527,"b":7.08410406,"c":14.44585298,"alpha":91.05963982,"beta":... | 1.671268 | 2.133063 | [
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mtgn_2867901_Rb1Au3 | Rb1 Au3 | Rb3 Au9 | R-3m | 166 | -0.007551 | 2025-11-20 19:52:35 | 1,064 | 2.195293 | 2.199338 | 2.184766 | 0.004044 | 0.014572 | 0.010528 | 0.014572 | -11.595178 | 0.028516 | 0.029782 | 0.024511 | -11.873079 | 0.0168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.503766396294916, 0.0022608154433166, 1.7419189419990477], [1.9139649086314179, 4.0766202073604525, 1.742424520513258], [-0.0354027322310046, -0.02121904702511, 6.771904113518895]], "pbc": [true, true, true], "a": 4.82... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.503766396294916, 0.0022608154433165595, 1.7419189419990477], [1.9139649086314179, 4.0766202073604525, 1.742424520513258], [-0.035402732231004555, -0.02121904702510999, 6.771904113518895]], "pbc": [true, true, true], "... | 0.027603 | 0.029782 | [
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0.03496380797... | 6 | 6 | 0.21692 | 0.693659 | 0.213463 | 0.661829 | mattergen | mattergen_base |
cd-251023-6ee16c3bee6a45c69d0a08fa29001b83 | Na2 P2 S7 | Na2 P2 S7 | P1 | 1 | 0.002796 | 2025-11-20 17:06:15 | 1,064 | 2.210492 | 2.07934 | 2.031563 | 0.131152 | 0.047777 | 0.178929 | 0.178929 | -47.855851 | 0.008573 | 0.007286 | 0.006842 | -47.822815 | 0.063177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.965555647884162, 0.0, -2.2152684081891922], [-2.643394878044487, 6.390744145357684, 0.3634397445279796], [0.0, 0.0, 7.6986196]], "pbc": [true, true, true], "a": 7.309335100000001, "b": 6.92540509, "c": 7.6986196, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.965555647884162,0.0,-2.2152684081891922],[-2.643394878044487,6.390744145357684,0.36343974452797956],[0.0,0.0,7.6986196]],"pbc":[true,true,true],"a":7.309335100000001,"b":6.92540509,"c":7.6986196,"alpha":86.99178123,"beta":107... | 0.007567 | 0.008573 | [
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-0.04... | 6 | 6 | 0.214938 | 0.04498 | 0.217587 | 0.051605 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3178928_Co2S6 | Co2 S6 | Co2 S6 | P2_1/m | 11 | 0.0101 | 2025-11-20 19:15:42 | 1,064 | 4.750169 | 3.033177 | 4.604092 | 1.716991 | 1.570915 | 0.146077 | 1.716991 | -40.42681 | 1.680119 | 0.561128 | 1.661283 | -40.388107 | 0.014805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.377276220721134, 0.0066761736725711, -0.003720671025212], [-0.0135728937953423, 6.607459904312715, -3.0913900427123444], [0.0079219178415818, 0.0162235986565338, 7.149654070970317]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.377276220721134, 0.006676173672571071, -0.003720671025211956], [-0.013572893795342251, 6.607459904312715, -3.0913900427123444], [0.007921917841581838, 0.016223598656533784, 7.149654070970317]], "pbc": [true, true, tru... | 1.300843 | 1.680119 | [
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0.00... | 6 | 6 | 0.955685 | 0.192158 | 0.957968 | 0.189524 | mattergen | mattergen_base |
cd-251023-bf8bc77cb2694016a6ba08e12e92ba08 | K2 Xe2 | K4 Xe4 | Cm | 8 | null | 2025-11-20 17:06:23 | 1,064 | 1.043192 | 1.262137 | 1.243631 | 0.218944 | 0.018506 | 0.200439 | 0.218944 | -1.113797 | 2.329388 | 0.314625 | 0.325297 | -3.482907 | 0.001895 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.798371711712741, 0.0, 0.0074361701601544], [0.0395783338148849, 7.137629950594189, -0.0177374003335848], [0.0, 0.0, 7.14153235]], "pbc": [true, true, true], "a": 5.79837648, "b": 7.137761719999999, "c": 7.14153235, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.798371711712741,0.0,0.0074361701601543565],[0.03957833381488486,7.137629950594189,-0.017737400333584775],[0.0,0.0,7.14153235]],"pbc":[true,true,true],"a":5.79837648,"b":7.137761719999999,"c":7.14153235,"alpha":90.142380660000... | 0.98977 | 2.329388 | [
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mtgn_1357061_Ta2Te8 | Ta2 Te8 | Ta4 Te16 | C2/c | 15 | -0.003166 | 2025-11-20 22:35:47 | 1,064 | 3.731013 | 4.104355 | 3.927552 | 0.373342 | 0.176803 | 0.196539 | 0.373342 | -50.988515 | 3.132755 | 2.508153 | 1.719583 | -51.090126 | 0.03031 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.556662060488983, -0.017979134773967, -1.659158353879274], [-0.6462875107723646, 5.805158245416477, -2.6143562926697155], [-0.0616253716240953, 0.1586221294924756, 8.202125951218916]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.556662060488983, -0.017979134773967002, -1.659158353879274], [-0.6462875107723646, 5.805158245416477, -2.6143562926697155], [-0.06162537162409531, 0.15862212949247564, 8.202125951218916]], "pbc": [true, true, true], "... | 2.453497 | 3.132755 | [
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mtgn_641129_Cr2N2 | Cr2 N2 | Cr2 N2 | P6_3/mmc | 194 | 0.015564 | 2025-11-21 00:06:26 | 1,064 | 6.656765 | 6.627368 | 2.907661 | 0.029397 | 3.719708 | 3.749105 | 3.749105 | -36.904244 | 3.349795 | 3.317169 | 3.246011 | -37.677437 | 0.000753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.317020025886687, -0.0018337900811131, -0.0022125655384193], [-1.6586225881252112, 2.8698525494606297, 0.0012291864892991], [0.0011364798149033, -0.0001083239291262, 4.088466944719808]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.317020025886687, -0.0018337900811130725, -0.0022125655384193344], [-1.6586225881252112, 2.8698525494606297, 0.001229186489299078], [0.0011364798149033034, -0.00010832392912619205, 4.088466944719808]], "pbc": [true, tr... | 3.304325 | 3.349795 | [
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0.0239184622262... | 6 | 6 | 0.455819 | 0.324017 | 0.455815 | 0.324023 | mattergen | mattergen_base |
mtgn_603847_Sb1Te5 | Sb1 Te5 | Sb2 Te10 | Cmmm | 65 | 0.00352 | 2025-11-20 19:35:07 | 1,064 | 2.629239 | 1.370196 | 2.994083 | 1.259042 | 1.623886 | 0.364844 | 1.623886 | -19.880683 | 7.29852 | 3.76176 | 5.873017 | -19.78248 | 0.006877 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283819768663419, -0.0001130810049344, -1.247872939408611], [-0.000925908344058, 6.273232715606962, -0.0038279169205301], [-0.1834740316333126, 0.0044697857995878, 7.347204168137574]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283819768663419, -0.00011308100493444894, -1.247872939408611], [-0.0009259083440579843, 6.273232715606962, -0.003827916920530136], [-0.18347403163331263, 0.004469785799587815, 7.347204168137574]], "pbc": [true, true, ... | 5.644432 | 7.29852 | [
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0.09677342125... | 1 | 1 | 1.771031 | 2.417791 | 1.792679 | 2.433034 | mattergen | mattergen_base |
mtgn_611348_Nb2S6 | Nb2 S6 | Nb2 S6 | Pmmn | 59 | 0.000312 | 2025-11-20 23:50:04 | 1,064 | 3.088102 | 3.31571 | 2.969005 | 0.227609 | 0.346706 | 0.119097 | 0.346706 | -51.238027 | 0.382193 | 0.740294 | 0.390754 | -51.132935 | 0.015824 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.370251600645255, -0.0011706946556963, 0.0077545789974427], [0.0016651626190816, 4.92464868120784, -0.0234952175343009], [0.0004145019334463, 0.0108135276360706, 9.541708381452825]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3502668810201386, -0.001110674141557971, 0.007785453900171717], [0.0018063377476107145, 5.1086743345069605, -0.023338036712485636], [0.00045321648531499565, 0.011619011091856174, 9.56200991446134]], "pbc": [true, true... | 0.504413 | 0.740294 | [
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0.02612114... | 6 | 6 | 0.677242 | 0.277209 | 0.706153 | 0.293742 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_626368_Nb12As4 | Nb12 As4 | Nb24 As8 | I-4 | 82 | 0.000391 | 2025-11-21 00:10:02 | 1,064 | 5.003708 | 5.135181 | 5.142299 | 0.131473 | 0.007118 | 0.138591 | 0.138591 | -147.889143 | 4.359896 | 4.347734 | 4.389253 | -146.431839 | 0.045992 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.889454863392029, 0.0031702039227461, 1.7062741207640946], [2.4408848441641537, 7.37225252071984, 0.8504187123258156], [0.0162091651843381, 0.002882341194619, 7.812237884526179]], "pbc": [true, true, true], "a": 5.1786... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.889454863392029, 0.0031702039227460965, 1.7062741207640946], [2.4408848441641537, 7.37225252071984, 0.8504187123258156], [0.016209165184338094, 0.002882341194618975, 7.812237884526179]], "pbc": [true, true, true], "a"... | 4.365628 | 4.389253 | [
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0.0613355243... | 6 | 6 | 0.598621 | 3.38645 | 0.60121 | 3.394869 | mattergen | chemical_system_energy_above_hull |
mtgn_2864508_Sb1Te11 | Sb1 Te11 | Sb2 Te22 | C2/m | 12 | 0.0043 | 2025-11-20 18:50:03 | 1,064 | 6.494776 | 7.510506 | 6.371737 | 1.01573 | 1.13877 | 0.12304 | 1.13877 | -37.996758 | 3.165536 | 3.32919 | 2.554413 | -37.728992 | 0.008675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.331583759876762, -0.0001046052146272, -0.0078399021084831], [-2.1673675371972765, 6.303462952299014, -1.3334986948505498], [0.0215978539850215, 0.1409843821575787, 14.848156838734027]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.331583759876762, -0.00010460521462718135, -0.007839902108483123], [-2.1673675371972765, 6.303462952299014, -1.3334986948505498], [0.021597853985021526, 0.1409843821575787, 14.848156838734027]], "pbc": [true, true, tru... | 3.01638 | 3.32919 | [
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0.095616975802... | 1 | 1 | 2.168983 | 2.242956 | 2.155442 | 2.24394 | mattergen | mattergen_base |
cd-251023-07b79b4109e44d308bc993af3df62d0b | K8 Hg4 Te8 | K8 Hg4 Te8 | Ibam | 72 | -0.000016 | 2025-11-20 18:37:37 | 1,064 | 2.937001 | 2.717512 | 2.770416 | 0.219488 | 0.052903 | 0.166585 | 0.219488 | -49.235606 | 0.048706 | 0.047672 | 0.050029 | -50.350506 | 0.013486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.410066436243141, 0.0, 0.0157290805034085], [-0.0242719837432723, 7.531002513157268, 0.028374665183757], [0.0, 0.0, 14.37552717]], "pbc": [true, true, true], "a": 7.41008313, "b": 7.53109508, "c": 14.37552717, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.410066436243141,0.0,0.015729080503408488],[-0.024271983743272284,7.531002513157268,0.028374665183756972],[0.0,0.0,14.37552717]],"pbc":[true,true,true],"a":7.41008313,"b":7.53109508,"c":14.37552717,"alpha":89.78412802000001,"b... | 0.048802 | 0.050029 | [
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0.0221... | 1 | 1 | 0.675339 | 0.23861 | 0.665793 | 0.23858 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3426561_La8Sb6 | La8 Sb6 | La24 Sb18 | R-3 | 148 | 0.001338 | 2025-11-20 22:55:16 | 1,064 | 2.68173 | 2.686792 | 2.728634 | 0.005061 | 0.041842 | 0.046904 | 0.046904 | -79.312367 | 2.582959 | 2.581443 | 3.015318 | -79.809296 | 0.00483 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.9252674414847055, -0.0054976155359624, -2.8016071477453033], [-3.957650181243343, 6.866877226772832, -2.8042146804748707], [-0.000955263245874, 0.0001655045352811, 8.408532186511286]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.9252674414847055, -0.005497615535962446, -2.8016071477453033], [-3.957650181243343, 6.866877226772832, -2.8042146804748707], [-0.0009552632458739807, 0.00016550453528106686, 8.408532186511286]], "pbc": [true, true, tr... | 2.726574 | 3.015318 | [
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-0.0219... | 6 | 6 | 0.509212 | 1.677583 | 0.51005 | 1.680634 | mattergen | mattergen_base |
cd-251023-1c71daa1a823485b86882e88be984d51 | B2 N2 | B4 N4 | C2/m | 12 | -0.000071 | 2025-11-20 22:57:06 | 1,064 | 1.646544 | 1.689529 | 1.405987 | 0.042985 | 0.283541 | 0.240556 | 0.283541 | -35.195572 | 0.002551 | 0.002841 | 0.000889 | -35.135834 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.318890745811219, 0.0, 0.9683314898227404], [-1.0726484115058126, 2.1646528865403245, -0.6903368306543345], [0.0, 0.0, 15.31839994]], "pbc": [true, true, true], "a": 2.51295049, "b": 2.5125408799999995, "c": 15.3183999... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.318890745811219,0.0,0.9683314898227404],[-1.0726484115058126,2.1646528865403245,-0.6903368306543345],[0.0,0.0,15.31839994]],"pbc":[true,true,true],"a":2.51295049,"b":2.5125408799999995,"c":15.31839994,"alpha":105.94750113,"be... | 0.002094 | 0.002841 | [
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0.031551559... | 2 | 2 | 0.363894 | 0.01028 | 0.363894 | 0.01028 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-cb7d0efb038941d38362662123f994ce | Li3 N1 | Li3 N1 | Pm-3m | 221 | -0.003733 | 2025-11-20 18:31:40 | 1,064 | 2.458788 | 2.458645 | 2.458686 | 0.000142 | 0.000041 | 0.000102 | 0.000142 | -15.629006 | 0.028917 | 0.028918 | 0.028918 | -15.695728 | 0.003404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.875078212272157, 0.0, -0.0043732462640678], [-0.0040911837259905, 3.8746329650677014, -0.001814814093866], [0.0, 0.0, 3.87478833]], "pbc": [true, true, true], "a": 3.87508068, "b": 3.8746355500000003, "c": 3.87478833,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.875078212272157,0.0,-0.004373246264067779],[-0.004091183725990469,3.8746329650677014,-0.0018148140938659897],[0.0,0.0,3.87478833]],"pbc":[true,true,true],"a":3.87508068,"b":3.8746355500000003,"c":3.87478833,"alpha":90.0268363... | 0.028918 | 0.028918 | [
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-... | 6 | 6 | 0.138873 | 1.16071 | 0.138924 | 1.160717 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1045850_Cr1Te6 | Cr1 Te6 | Cr2 Te12 | C2/m | 12 | 0.008923 | 2025-11-20 18:41:40 | 1,064 | 3.279657 | 5.876747 | 3.914383 | 2.59709 | 1.962365 | 0.634726 | 2.59709 | -27.404753 | 5.096386 | 3.912104 | 4.793693 | -28.393583 | 0.063764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.95256527880098, -0.002798050999603, 1.0997728287910233], [2.041522028795805, 6.651406741531785, 0.335255931976967], [-0.1202360832430446, 0.0950127398640431, 8.101568796880793]], "pbc": [true, true, true], "a": 4.1027... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.95256527880098, -0.0027980509996030386, 1.0997728287910233], [2.041522028795805, 6.651406741531785, 0.33525593197696696], [-0.12023608324304463, 0.09501273986404314, 8.101568796880793]], "pbc": [true, true, true], "a"... | 4.600728 | 5.096386 | [
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0.0681186303... | 6 | 6 | 2.285055 | 1.448673 | 2.018137 | 1.323703 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1054098_Nb9Os1 | Nb9 Os1 | Nb9 Os1 | P2/m | 10 | -0.000233 | 2025-11-20 19:38:14 | 1,064 | 4.020195 | 3.688333 | 3.456423 | 0.331862 | 0.231911 | 0.563773 | 0.563773 | -104.307949 | 4.697869 | 5.063181 | 4.703866 | -103.290154 | 0.004791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640426264332801, -0.0106804401321371, 0.0109709035388541], [0.0149090227345274, 5.353048483160894, -1.119720182242963], [-0.0172286421096105, -0.0337977269750515, 7.179075506486622]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640426264332801, -0.010680440132137054, 0.010970903538854092], [0.01490902273452742, 5.353048483160894, -1.119720182242963], [-0.017228642109610476, -0.033797726975051484, 7.179075506486622]], "pbc": [true, true, true... | 4.821639 | 5.063181 | [
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0.0026688546... | 6 | 6 | 0.933408 | 2.910487 | 0.933362 | 2.910102 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2848877_Cu2Te6 | Cu2 Te6 | Cu4 Te12 | Cmcm | 63 | 0.003916 | 2025-11-20 18:34:02 | 1,064 | 3.993392 | 3.142303 | 3.612596 | 0.851089 | 0.470293 | 0.380796 | 0.851089 | -26.10212 | 6.141171 | 5.201122 | 6.837203 | -26.734388 | 0.018912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.079943162896047, 0.0019711207347068, -0.0023047652272164], [-0.0040092142130432, 5.8222065894433, -2.046642040088291], [0.0046849834449545, -0.1225774168541316, 9.012190801598395]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.079943162896047, 0.0019711207347067558, -0.002304765227216373], [-0.004009214213043184, 5.8222065894433, -2.046642040088291], [0.004684983444954461, -0.12257741685413158, 9.012190801598395]], "pbc": [true, true, true]... | 6.059832 | 6.837203 | [
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0.0668546425... | 1 | 1 | 2.114791 | 1.646801 | 2.118237 | 1.690001 | mattergen | mattergen_base |
cd-251023-ba20657b20d44364a69dce28de8132b8 | K4 Ne1 | K4 Ne1 | P1 | 1 | null | 2025-11-20 22:50:26 | 1,064 | 0.381407 | 0.366428 | 0.425857 | 0.014979 | 0.059429 | 0.04445 | 0.059429 | -3.774706 | 2.902804 | 2.495169 | 2.591477 | -4.652894 | 0.035848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.072972561055101, 0.0, -1.435486634856884], [-1.6663460497897644, 6.838788398446215, -1.1956430589348446], [0.0, 0.0, 7.01311859]], "pbc": [true, true, true], "a": 7.21717138, "b": 7.139698750000001, "c": 7.01311859, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.072972561055101,0.0,-1.435486634856884],[-1.6663460497897644,6.838788398446215,-1.1956430589348446],[0.0,0.0,7.01311859]],"pbc":[true,true,true],"a":7.21717138,"b":7.139698750000001,"c":7.01311859,"alpha":99.64040772,"beta":1... | 2.66315 | 2.902804 | [
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cd-251023-b716a4cd784343cb904776598dbe8930 | K2 Hg3 S4 | K2 Hg3 S4 | P-1 | 2 | -0.000529 | 2025-11-21 00:29:54 | 1,064 | 2.743878 | 2.565218 | 2.526871 | 0.17866 | 0.038347 | 0.217007 | 0.217007 | -23.957602 | 0.095212 | 0.066642 | 0.029602 | -24.540043 | 0.027203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337161813545082, 0.0, -0.1721317075841108], [-0.1612759829329105, 7.2684792013154045, -0.0935740066382673], [0.0, 0.0, 8.46691695]], "pbc": [true, true, true], "a": 4.34057622, "b": 7.270870369999999, "c": 8.46691695,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.337161813545082,0.0,-0.17213170758411078],[-0.1612759829329105,7.2684792013154045,-0.0935740066382673],[0.0,0.0,8.46691695]],"pbc":[true,true,true],"a":4.34057622,"b":7.270870369999999,"c":8.46691695,"alpha":90.73740053,"beta... | 0.063818 | 0.095212 | [
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... | 6 | 6 | 0.271551 | 0.057418 | 0.26805 | 0.057553 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_626329_Nb1As1 | Nb1 As1 | Nb1 As1 | P-6m2 | 187 | 0.000018 | 2025-11-20 17:55:43 | 1,064 | 6.092594 | 6.08757 | 4.779722 | 0.005024 | 1.307848 | 1.312872 | 1.312872 | -16.233191 | 1.541462 | 1.540459 | 4.490094 | -16.081554 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6931743925417844, -2.9336411073434987, 8.73435708417e-05], [0.0030794888138761, 0.0020507904439735, 3.562761113688292], [-1.6955531024484947, -2.9344540137342077, 0.0012415737117185]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6931743925417844, -2.9336411073434987, 8.734357084172626e-05], [0.0030794888138760573, 0.0020507904439735227, 3.562761113688292], [-1.6955531024484947, -2.9344540137342077, 0.001241573711718471]], "pbc": [true, true, ... | 2.524005 | 4.490094 | [
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0.103122585... | 6 | 6 | 0.268512 | 3.151924 | 0.268512 | 3.151924 | mattergen | chemical_system_energy_above_hull |
mtgn_3682491_Te4Pt3 | Te4 Pt3 | Te12 Pt9 | R-3m | 166 | 0.000443 | 2025-11-20 17:48:54 | 1,064 | 4.903405 | 5.108154 | 4.382124 | 0.204748 | 0.72603 | 0.521282 | 0.72603 | -33.4608 | 4.312248 | 4.075406 | 3.485844 | -33.270893 | 0.007515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.990701135453014, 0.0033483379329993, 0.6546892001661699], [1.9389867988402154, 3.4878836006563363, 0.6530153136054715], [-0.0121088827987905, -0.0044113488482607, 12.449013009154593]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.990701135453014, 0.003348337932999317, 0.6546892001661699], [1.9389867988402154, 3.4878836006563363, 0.6530153136054715], [-0.012108882798790483, -0.0044113488482606855, 12.449013009154593]], "pbc": [true, true, true]... | 3.957833 | 4.312248 | [
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0.1539572570... | 6 | 6 | 2.338733 | 2.386285 | 2.361155 | 2.391236 | mattergen | mattergen_base |
cd-251023-6039be99d20a4559954e1f96d621b63b | As2 S3 | As2 S3 | P1 | 1 | -0.000042 | 2025-11-20 17:30:49 | 1,064 | 2.712662 | 2.367722 | 2.772356 | 0.34494 | 0.404634 | 0.059694 | 0.404634 | -22.321704 | 0.018321 | 0.010326 | 0.018901 | -22.249292 | 0.003359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.379323133246788, 0.0, -1.9246295104123528], [0.6472657077230896, 5.836499322140138, -0.1013778634708927], [0.0, 0.0, 5.98879169]], "pbc": [true, true, true], "a": 4.78358337, "b": 5.87315543, "c": 5.98879169, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.379323133246788,0.0,-1.9246295104123528],[0.6472657077230896,5.836499322140138,-0.10137786347089271],[0.0,0.0,5.98879169]],"pbc":[true,true,true],"a":4.78358337,"b":5.87315543,"c":5.98879169,"alpha":90.98904452,"beta":113.724... | 0.01585 | 0.018901 | [
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0.018078... | 6 | 6 | 0.646334 | 0.144254 | 0.64995 | 0.145185 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-8cae706978a24cf4901a8afe3da261ba | K5 B1 S5 | K5 B1 S5 | Pm | 6 | 0.00252 | 2025-11-20 17:22:45 | 1,064 | 1.722909 | 1.965183 | 1.903847 | 0.242274 | 0.061336 | 0.180938 | 0.242274 | -43.237274 | 0.003802 | 0.006513 | 0.005725 | -43.547443 | 0.014969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.696115769332097, 0.0, -0.0054138752514698], [0.0204654429110296, 7.251066340679626, -0.6616280023490695], [0.0, 0.0, 10.63251206]], "pbc": [true, true, true], "a": 4.69611889, "b": 7.281217860000001, "c": 10.63251206,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.696115769332097,0.0,-0.005413875251469803],[0.020465442911029554,7.251066340679626,-0.6616280023490695],[0.0,0.0,10.63251206]],"pbc":[true,true,true],"a":4.69611889,"b":7.281217860000001,"c":10.63251206,"alpha":95.213531,"bet... | 0.005347 | 0.006513 | [
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-0.02... | 6 | 6 | 0.115467 | 0.02716 | 0.113876 | 0.027047 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-840dbff780d64d418b961c41020822e7 | Cs1 Al1 Ge1 Te4 | Cs1 Al1 Ge1 Te4 | P1 | 1 | -0.000744 | 2025-11-20 23:43:31 | 1,064 | 2.572097 | 2.420348 | 2.490413 | 0.151749 | 0.070065 | 0.081685 | 0.151749 | -24.850546 | 0.049843 | 0.082364 | 0.200388 | -25.331001 | 0.031408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.68772264070997, 0.0, 0.3302797735795445], [-0.2784078098520746, 6.680567614238127, -2.187350237137582], [0.0, 0.0, 7.80852759]], "pbc": [true, true, true], "a": 6.69587327, "b": 7.035054770000001, "c": 7.80852759, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.68772264070997,0.0,0.33027977357954447],[-0.2784078098520746,6.680567614238127,-2.187350237137582],[0.0,0.0,7.80852759]],"pbc":[true,true,true],"a":6.69587327,"b":7.035054770000001,"c":7.80852759,"alpha":108.11477702999998,"b... | 0.110865 | 0.200388 | [
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0.024081... | 1 | 1 | 0.329631 | 0.237404 | 0.317634 | 0.249801 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-b899621239e44390a3f3be1f85cf1188 | K2 Se2 O7 | K2 Se2 O7 | P1 | 1 | 0.001662 | 2025-11-21 00:20:49 | 1,064 | 1.717005 | 1.718402 | 1.729684 | 0.001397 | 0.011282 | 0.012679 | 0.012679 | -55.785099 | 0.002446 | 0.002473 | 0.002746 | -55.94331 | 0.014489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4084738916459045, 0.0, -1.0509418349383122], [-0.2311269189905655, 5.3935547784159, -1.1507701805391157], [0.0, 0.0, 7.46280094]], "pbc": [true, true, true], "a": 5.509634159999999, "b": 5.51979391, "c": 7.46280094, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.4084738916459045,0.0,-1.0509418349383122],[-0.23112691899056548,5.3935547784159,-1.1507701805391157],[0.0,0.0,7.46280094]],"pbc":[true,true,true],"a":5.509634159999999,"b":5.51979391,"c":7.46280094,"alpha":102.03332886,"beta"... | 0.002555 | 0.002746 | [
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mtgn_1030371_Nb2Sb4 | Nb2 Sb4 | Nb1 Sb2 | P4/mmm | 123 | null | 2025-11-20 20:05:11 | 1,064 | 4.882283 | 4.943575 | 4.398609 | 0.061292 | 0.544966 | 0.483674 | 0.544966 | -37.008992 | 3.396423 | 3.283525 | 3.742922 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.612121179593543, 0.0072179822069286, -1.5309818265636035], [-0.480684141353966, 4.595998979531444, -1.5085381684225232], [-0.2164098621645404, -0.2090951582671972, 7.015698174415747]], "pbc": [true, true, true], "a": ... | null | 3.47429 | 3.742922 | null | [
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0.0592538237... | null | 6 | null | null | 0.900775 | 2.539345 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1040623_Nb14Rh1 | Nb14 Rh1 | Nb14 Rh1 | P-1 | 2 | 0.000085 | 2025-11-20 19:12:05 | 1,064 | 3.645078 | 4.068348 | 4.094259 | 0.423269 | 0.025912 | 0.449181 | 0.449181 | -151.506434 | 4.988987 | 5.130658 | 4.89533 | -149.912186 | 0.0061 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.43626712248665, -0.0105470183370708, 0.7362456095413025], [0.6157042569050069, 6.728521726437392, 2.9501951754214293], [0.0046565592097079, -0.0101763384169495, 7.3710004539047365]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.43626712248665, -0.010547018337070804, 0.7362456095413025], [0.6157042569050069, 6.728521726437392, 2.9501951754214293], [0.004656559209707887, -0.01017633841694952, 7.3710004539047365]], "pbc": [true, true, true], "a... | 5.004992 | 5.130658 | [
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-0.002301570... | 6 | 6 | 0.956139 | 2.921971 | 0.956343 | 2.913108 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-f9dde480a7f64673b54569aa037792d3 | Na2 S2 O7 | Na2 S2 O7 | P1 | 1 | 0.003216 | 2025-11-20 17:51:01 | 1,064 | 1.604556 | 1.601593 | 1.603465 | 0.002963 | 0.001872 | 0.001091 | 0.002963 | -63.03993 | 0.001059 | 0.00103 | 0.001029 | -62.961571 | 0.026117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.752237962227805, 0.0, 1.1666135264379223], [-0.6879762014586092, 4.8424903683002665, 1.1299728056944771], [0.0, 0.0, 6.76712408]], "pbc": [true, true, true], "a": 4.89333759, "b": 5.01994649, "c": 6.76712408, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.752237962227805,0.0,1.1666135264379223],[-0.6879762014586092,4.8424903683002665,1.1299728056944771],[0.0,0.0,6.76712408]],"pbc":[true,true,true],"a":4.89333759,"b":5.01994649,"c":6.76712408,"alpha":76.9914423,"beta":76.207369... | 0.00104 | 0.001059 | [
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-... | 8 | 8 | 0.052571 | 0.000574 | 0.052012 | 0.001427 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1059805_Nb3Se2 | Nb3 Se2 | Nb6 Se4 | Cmmm | 65 | -0.000018 | 2025-11-20 19:15:47 | 1,064 | 5.064331 | 4.949782 | 4.972302 | 0.114549 | 0.02252 | 0.092029 | 0.114549 | -40.724995 | 3.517236 | 3.366562 | 1.307473 | -40.442421 | 0.016264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4132713841838367, -0.0070702718061805, 0.0163562146416406], [0.0099056394674003, 3.3552525142664806, -0.6237286793382698], [-0.0247583645864426, 0.0091885617152057, 9.318785557375264]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4132713841838367, -0.007070271806180516, 0.016356214641640617], [0.009905639467400276, 3.3552525142664806, -0.6237286793382698], [-0.02475836458644262, 0.009188561715205715, 9.318785557375264]], "pbc": [true, true, tr... | 2.730424 | 3.517236 | [
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0.05803289... | 6 | 6 | 0.648877 | 2.471081 | 0.668054 | 2.528514 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-cc01b230e6b142bba31b444e02d355e4 | As2 Se2 | As2 Se2 | P-1 | 2 | -0.001434 | 2025-11-20 17:16:08 | 1,064 | 2.586699 | 3.3449 | 3.022539 | 0.758201 | 0.322361 | 0.43584 | 0.758201 | -16.553198 | 0.091719 | 0.100287 | 0.113332 | -16.693836 | 0.050362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8842049039969675, 0.0, -0.1968066571381593], [-4.412968720543095, 3.0630738242252726, 1.8552087419383567], [0.0, 0.0, 8.80197623]], "pbc": [true, true, true], "a": 4.88816841, "b": 5.68317813, "c": 8.80197623, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8842049039969675,0.0,-0.19680665713815929],[-4.412968720543095,3.0630738242252726,1.8552087419383567],[0.0,0.0,8.80197623]],"pbc":[true,true,true],"a":4.88816841,"b":5.68317813,"c":8.80197623,"alpha":70.94724474999998,"beta":... | 0.101779 | 0.113332 | [
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0.0571851... | 1 | 1 | 0.633307 | 0.639425 | 0.646549 | 0.644787 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-4214519603c842b6aef3d0b83f5eae62 | Ba1 Xe1 | Ba1 Xe1 | P-6m2 | 187 | null | 2025-11-20 23:43:51 | 1,064 | 2.52891 | 2.533484 | 2.030203 | 0.004573 | 0.503281 | 0.498707 | 0.503281 | -1.176421 | 2.709112 | 2.708918 | 1.974113 | -2.09406 | 0.000139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.596281841527123, 0.0, 0.0050719964482522], [-2.265798314843231, 3.97943779119686, 0.0009515908761665], [0.0, 0.0, 7.78048959]], "pbc": [true, true, true], "a": 4.59628464, "b": 4.57927593, "c": 7.78048959, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.596281841527123,0.0,0.00507199644825222],[-2.265798314843231,3.97943779119686,0.0009515908761664705],[0.0,0.0,7.78048959]],"pbc":[true,true,true],"a":4.59628464,"b":4.57927593,"c":7.78048959,"alpha":89.98809372,"beta":89.9367... | 2.464048 | 2.709112 | [
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cd-251023-2fdbe8de44af44e7ac2e9945db9dca9f | Rb2 Au2 Se2 | Rb4 Au4 Se4 | Cmcm | 63 | 0.000014 | 2025-11-20 23:58:44 | 1,064 | 2.235463 | 2.174645 | 2.584227 | 0.060818 | 0.409582 | 0.348764 | 0.409582 | -19.873327 | 0.009662 | 0.008875 | 0.015072 | -20.013107 | 0.009566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.473717491060052, 0.0, 0.0124192573267735], [-1.011292339612746, 5.397855310913576, -0.0023079418990563], [0.0, 0.0, 7.24919066]], "pbc": [true, true, true], "a": 5.47373158, "b": 5.49177198, "c": 7.24919066, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.473717491060052,0.0,0.012419257326773452],[-1.011292339612746,5.397855310913576,-0.00230794189905625],[0.0,0.0,7.24919066]],"pbc":[true,true,true],"a":5.47373158,"b":5.49177198,"c":7.24919066,"alpha":90.02407881000002,"beta":... | 0.011203 | 0.015072 | [
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0.019174... | 6 | 6 | 0.327446 | 0.131341 | 0.332581 | 0.130951 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_981893_Cr5S8 | Cr5 S8 | Cr5 S8 | P2/m | 10 | 0.001439 | 2025-11-20 18:01:05 | 1,064 | 2.286193 | 2.712446 | 2.482281 | 0.426253 | 0.230165 | 0.196089 | 0.426253 | -85.192881 | 4.109802 | 3.289098 | 3.983694 | -89.796783 | 0.005648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.961485025049274, -0.0074949983841993, 0.0002178801207904], [-0.0086639910320142, 5.380578878207854, 0.0026007332571635], [-0.0001395331094054, -0.0027939277691283, 6.886948015802227]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.961485025049274, -0.007494998384199318, 0.00021788012079038303], [-0.008663991032014203, 5.380578878207854, 0.002600733257163482], [-0.00013953310940543318, -0.002793927769128314, 6.886948015802227]], "pbc": [true, tr... | 3.794198 | 4.109802 | [
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0.0229972... | 6 | 6 | 0.268993 | 0.179362 | 0.285413 | 0.179661 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3291562_Cs1Au3 | Cs1 Au3 | Cs3 Au9 | R-3m | 166 | 0.000034 | 2025-11-20 20:21:34 | 1,064 | 2.233409 | 2.24788 | 2.311588 | 0.014471 | 0.063709 | 0.078179 | 0.078179 | -11.564144 | 0.038909 | 0.039526 | 0.036598 | -11.819315 | 0.018785 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.847093450754651, -0.0173733216763172, -0.0029656476220971], [-2.405993794629845, 3.8666804241123445, -1.6587570137551277], [0.0036438443307425, 0.0619625027555377, 7.0876269422388045]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.847093450754651, -0.01737332167631724, -0.002965647622097105], [-2.405993794629845, 3.8666804241123445, -1.6587570137551277], [0.003643844330742489, 0.061962502755537746, 7.0876269422388045]], "pbc": [true, true, true... | 0.038344 | 0.039526 | [
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0.0100900... | 6 | 6 | 0.155032 | 0.492814 | 0.150092 | 0.470328 | mattergen | mattergen_base |
cd-251023-3686867f64534c1c8a2f329b695e2d29 | Na4 Mo2 N5 | Na4 Mo2 N5 | Pm | 6 | 0.00359 | 2025-11-20 18:07:07 | 1,064 | 2.559225 | 2.567103 | 2.616047 | 0.007878 | 0.048944 | 0.056822 | 0.056822 | -72.34691 | 0.177573 | 0.250633 | 0.578793 | -72.455956 | 0.036554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3207315311228944, 0.0, -0.0027862260297035], [0.0004476699741557, 6.142677940428066, -0.8187940693146455], [0.0, 0.0, 8.52369808]], "pbc": [true, true, true], "a": 3.3207327, "b": 6.197008650000001, "c": 8.52369808, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3207315311228944,0.0,-0.0027862260297034903],[0.0004476699741556853,6.142677940428066,-0.8187940693146455],[0.0,0.0,8.52369808]],"pbc":[true,true,true],"a":3.3207327,"b":6.197008650000001,"c":8.52369808,"alpha":97.59253864,"b... | 0.335666 | 0.578793 | [
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0.0124... | 6 | 6 | 0.129843 | 0.589286 | 0.163284 | 0.610222 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-a82e58fecdbf4ba7be368305a078a29e | K2 Rb1 As1 S3 | K4 Rb2 As2 S6 | Cm | 8 | 0.007098 | 2025-11-20 18:11:16 | 1,064 | 2.068179 | 2.149202 | 2.124116 | 0.081023 | 0.025087 | 0.055936 | 0.081023 | -26.543225 | 0.008075 | 0.008398 | 0.008215 | -26.606676 | 0.010197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8962765339192575, 0.0, -1.6162203671777284], [-2.217479578939939, 5.929880642030406, -1.5173748090322876], [0.0, 0.0, 6.50625453]], "pbc": [true, true, true], "a": 6.11377504, "b": 6.510232440000001, "c": 6.50625453, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.8962765339192575,0.0,-1.6162203671777284],[-2.217479578939939,5.929880642030406,-1.5173748090322876],[0.0,0.0,6.50625453]],"pbc":[true,true,true],"a":6.11377504,"b":6.510232440000001,"c":6.50625453,"alpha":103.4781993,"beta":... | 0.008229 | 0.008398 | [
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-0.01... | 6 | 6 | 0.123555 | 0.088276 | 0.125592 | 0.088559 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3685946_La8Te12 | La8 Te12 | La8 Te12 | C2/m | 12 | 0.00287 | 2025-11-20 19:47:45 | 1,064 | 3.299946 | 3.29567 | 3.236566 | 0.004276 | 0.059104 | 0.06338 | 0.06338 | -106.936971 | 0.994607 | 0.653024 | 0.380341 | -108.222145 | 0.023278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.981625719879817, -0.1790200339485631, -2.355925239278319], [-2.352244893818609, 8.26967956580213, 0.0008830709579528], [0.0072047564644326, 0.0012202296716821, 9.394778058217428]], "pbc": [true, true, true], "a": 9.28... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.981625719879817, -0.17902003394856306, -2.355925239278319], [-2.352244893818609, 8.26967956580213, 0.0008830709579528284], [0.007204756464432606, 0.0012202296716821283, 9.394778058217428]], "pbc": [true, true, true], ... | 0.675991 | 0.994607 | [
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0.070237387472... | 6 | 6 | 0.27515 | 0.496358 | 0.270913 | 0.518908 | mattergen | mattergen_base |
cd-251023-4ba75ff783b646c58d5b7ff45d4f4d02 | Tl2 Se4 | Tl2 Se4 | P-1 | 2 | -0.000081 | 2025-11-21 00:27:45 | 1,064 | 2.840754 | 3.198671 | 3.244717 | 0.357917 | 0.046046 | 0.403963 | 0.403963 | -19.200032 | 0.779476 | 0.854808 | 1.49127 | -19.669264 | 0.036151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.23842113462863, 0.0, 1.0502207770186645], [-0.1737780890882337, 5.300113888053098, -0.9585016399261123], [0.0, 0.0, 8.68062653]], "pbc": [true, true, true], "a": 4.36659792, "b": 5.3888896299999995, "c": 8.68062653, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.23842113462863,0.0,1.0502207770186645],[-0.1737780890882337,5.300113888053098,-0.9585016399261123],[0.0,0.0,8.68062653]],"pbc":[true,true,true],"a":4.36659792,"b":5.3888896299999995,"c":8.68062653,"alpha":100.24550004,"beta":... | 1.041852 | 1.49127 | [
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-0.... | 1 | 1 | 0.879124 | 0.499071 | 0.783033 | 0.482034 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-250f8d9929ec4d979fc93119355493d6 | K2 Xe1 O2 | K2 Xe1 O2 | P1 | 1 | null | 2025-11-21 00:03:36 | 1,064 | 1.557893 | 1.601752 | 1.587663 | 0.043859 | 0.014089 | 0.02977 | 0.043859 | -15.932174 | 0.053213 | 0.010457 | 0.193838 | -16.611191 | 0.02286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.025407796224139, 0.0, -0.0668989218038851], [-2.004767592459703, 4.045330420271719, 0.9400976977424933], [0.0, 0.0, 10.09056788]], "pbc": [true, true, true], "a": 4.02596366, "b": 4.61167811, "c": 10.09056788, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.025407796224139,0.0,-0.06689892180388508],[-2.004767592459703,4.045330420271719,0.9400976977424933],[0.0,0.0,10.09056788]],"pbc":[true,true,true],"a":4.02596366,"b":4.61167811,"c":10.09056788,"alpha":78.23772228,"beta":90.952... | 0.085836 | 0.193838 | [
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-... | 6 | 6 | 0.127021 | 0.025874 | 0.128239 | 0.033139 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-60fc2c4285f84d058b7a8cf8c786d16a | Cs1 K1 Te1 S3 | Cs1 K1 Te1 S3 | P1 | 1 | 0.004405 | 2025-11-20 23:43:01 | 1,064 | 2.108011 | 2.200412 | 2.299469 | 0.092401 | 0.099057 | 0.191458 | 0.191458 | -21.75982 | 0.010484 | 0.010589 | 0.012525 | -21.854099 | 0.008639 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.839849350753282, 0.0, 0.9979860063777786], [0.5094579583474707, 6.0728452134423225, -2.2450509650316572], [0.0, 0.0, 7.67251241]], "pbc": [true, true, true], "a": 4.94167156, "b": 6.494555429999999, "c": 7.67251241, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.839849350753282,0.0,0.9979860063777786],[0.5094579583474707,6.0728452134423225,-2.2450509650316572],[0.0,0.0,7.67251241]],"pbc":[true,true,true],"a":4.94167156,"b":6.494555429999999,"c":7.67251241,"alpha":110.22343365,"beta":... | 0.011199 | 0.012525 | [
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-... | 6 | 6 | 0.26052 | 0.08189 | 0.260219 | 0.083059 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3418473_Co2Te6 | Co2 Te6 | Co2 Te6 | P-31m | 162 | 0.001044 | 2025-11-20 20:29:49 | 1,064 | 5.931338 | 4.747521 | 4.748071 | 1.183817 | 0.000549 | 1.183268 | 1.183817 | -33.751103 | 3.004625 | 3.234804 | 3.235904 | -34.079132 | 0.016337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.113385266407357, 0.0271872965646742, -0.0129698547331237], [-0.0407529239581053, 6.021741391290346, -3.5597299598963015], [0.0171668202969966, 0.0706927546685108, 6.994999898556511]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.113385266407357, 0.02718729656467418, -0.012969854733123731], [-0.04075292395810525, 6.021741391290346, -3.5597299598963015], [0.017166820296996572, 0.07069275466851078, 6.994999898556511]], "pbc": [true, true, true],... | 3.158444 | 3.235904 | [
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0.0928056062... | 6 | 6 | 0.939373 | 0.806958 | 1.066405 | 0.820975 | mattergen | mattergen_base |
cd-251023-11e38246a56a4bd8bbc41742f4a4e69c | K4 Ge1 Se4 | K8 Ge2 Se8 | I-42m | 121 | 0.001207 | 2025-11-21 00:19:42 | 1,064 | 2.231164 | 2.234411 | 2.254062 | 0.003247 | 0.019651 | 0.022898 | 0.022898 | -31.590457 | 0.013849 | 0.013896 | 0.01393 | -31.993534 | 0.014683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.201524773003218, 0.0, -2.777846559722727], [-1.2712794992544285, 6.055343041146089, -2.819098996757041], [0.0, 0.0, 8.22759791]], "pbc": [true, true, true], "a": 6.795244, "b": 6.79931247, "c": 8.22759791, "alpha": 11... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.201524773003218,0.0,-2.777846559722727],[-1.2712794992544285,6.055343041146089,-2.819098996757041],[0.0,0.0,8.22759791]],"pbc":[true,true,true],"a":6.795244,"b":6.79931247,"c":8.22759791,"alpha":114.49509259,"beta":114.129020... | 0.013892 | 0.01393 | [
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0.00597... | 1 | 1 | 0.275731 | 0.121225 | 0.273958 | 0.119866 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-6625e9146b054ed2a61433f62622f731 | B2 N2 | B4 N4 | C2/m | 12 | -0.000071 | 2025-11-20 22:58:39 | 1,064 | 1.743619 | 1.665205 | 1.485362 | 0.078415 | 0.179842 | 0.258257 | 0.258257 | -35.195869 | 0.002982 | 0.002492 | 0.001279 | -35.135834 | 0.000066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.481985852073018, 0.0, -0.3932761037064949], [-1.0713123522243109, 1.8873660525250768, 1.2664441851693273], [0.0, 0.0, 14.87656527]], "pbc": [true, true, true], "a": 2.51295043, "b": 2.51271599, "c": 14.87656527, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.481985852073018,0.0,-0.3932761037064949],[-1.0713123522243109,1.8873660525250768,1.2664441851693273],[0.0,0.0,14.87656527]],"pbc":[true,true,true],"a":2.51295043,"b":2.51271599,"c":14.87656527,"alpha":59.734074749999984,"beta... | 0.002251 | 0.002982 | [
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0.03155812... | 2 | 2 | 0.363903 | 0.010282 | 0.363903 | 0.010282 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1031177_Ni4Se8 | Ni4 Se8 | Ni4 Se8 | C2/m | 12 | 0.000558 | 2025-11-20 17:29:54 | 1,064 | 4.225556 | 4.259675 | 4.002892 | 0.034119 | 0.256783 | 0.222664 | 0.256783 | -52.966907 | 3.512082 | 4.346634 | 3.039465 | -54.117981 | 0.008119 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5814049171869082, -0.0044546455188419, 0.0120803524533536], [0.0147390982255287, 5.977030612875197, -1.6001065367935525], [-0.0104228074358522, 0.0123573956451068, 10.811008121992401]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5814049171869082, -0.004454645518841876, 0.0120803524533536], [0.01473909822552874, 5.977030612875197, -1.6001065367935525], [-0.010422807435852215, 0.01235739564510677, 10.811008121992401]], "pbc": [true, true, true]... | 3.632727 | 4.346634 | [
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0.119752... | 6 | 6 | 1.059137 | 0.242467 | 1.046698 | 0.241468 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-1131a803947c4e03801b2d0e4e2c6e77 | Rb2 Te2 S5 | Rb2 Te2 S5 | P1 | 1 | 0.003624 | 2025-11-20 18:28:33 | 1,064 | 2.49553 | 2.857329 | 2.714839 | 0.361799 | 0.14249 | 0.219309 | 0.361799 | -32.871717 | 0.044359 | 0.068036 | 0.04527 | -32.856689 | 0.054641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.648188078788624, 0.0, -1.2823072180600537], [1.660853306605502, 7.934345134648266, -3.977432642589063], [0.0, 0.0, 8.44643853]], "pbc": [true, true, true], "a": 4.82182167, "b": 9.029520299999998, "c": 8.44643853, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.648188078788624,0.0,-1.2823072180600537],[1.660853306605502,7.934345134648266,-3.977432642589063],[0.0,0.0,8.44643853]],"pbc":[true,true,true],"a":4.82182167,"b":9.029520299999998,"c":8.44643853,"alpha":116.13528527,"beta":10... | 0.052555 | 0.068036 | [
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-0.... | 6 | 6 | 0.565541 | 0.162771 | 0.548461 | 0.160362 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_784992_In1Sb2 | In1 Sb2 | In1 Sb2 | P-3m1 | 164 | 0.029856 | 2025-11-21 08:55:47 | 1,064 | 1.89752 | 1.897432 | 3.182878 | 0.000088 | 1.285447 | 1.285359 | 1.285447 | -10.700913 | 6.271107 | 6.279303 | 5.309785 | -10.917308 | 0.014714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.425700163327115, 0.0025230409796053, 0.0008302362376929], [-2.2152025323014355, 3.8317401405366014, -0.0036803458059358], [-0.0010826347083961, 0.003805458488179, 5.313042952430237]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.42499107966262, 0.0025353770840656903, 0.0008228457844824781], [-2.2148365665875223, 3.8311029114887285, -0.0036645546044111314], [-0.0010913705538129735, 0.0038217643292270623, 5.313247617018956]], "pbc": [true, true... | 5.953398 | 6.279303 | [
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-0.0112743... | 6 | 1 | 0.898448 | 4.304325 | 0.938041 | 4.307622 | mattergen | mattergen_base |
cd-251023-defb5cf41b564ed2a0438cbd238f8bf9 | K3 W4 N9 | K3 W4 N9 | P1 | 1 | 0.005206 | 2025-11-21 07:54:21 | 1,064 | 2.194319 | 2.483162 | 2.370045 | 0.288844 | 0.113118 | 0.175726 | 0.288844 | -135.520146 | 1.297396 | 0.980967 | 1.390185 | -135.73671 | 0.07345 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.93902579714057, 0.0, -0.0149922332789092], [0.0966800750110306, 6.003905451991045, -0.108639385048219], [0.0, 0.0, 8.4903915]], "pbc": [true, true, true], "a": 5.93904472, "b": 6.00566651, "c": 8.4903915, "alpha": 91.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.93902579714057,0.0,-0.014992233278909231],[0.09668007501103061,6.003905451991045,-0.10863938504821904],[0.0,0.0,8.4903915]],"pbc":[true,true,true],"a":5.93904472,"b":6.00566651,"c":8.4903915,"alpha":91.0365074,"beta":90.14463... | 1.222849 | 1.390185 | [
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0.08623437... | 6 | 6 | 0.344916 | 0.994406 | 0.341657 | 1.019426 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-c261526f44ab4d5c99263e8d22c9033d | Sr2 Ta2 N4 O1 | Sr2 Ta2 N4 O1 | Pm | 6 | -0.003034 | 2025-11-21 08:31:41 | 1,064 | 3.183494 | 2.722134 | 3.062696 | 0.461359 | 0.340562 | 0.120798 | 0.461359 | -78.468261 | 0.061897 | 0.017725 | 0.033239 | -78.872467 | 0.011688 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6634964699538313, 0.0, 1.83923627284e-05], [-7.82734117444e-05, 6.2436530992912855, 0.3956115041833452], [0.0, 0.0, 6.0288797]], "pbc": [true, true, true], "a": 3.66349647, "b": 6.256173950000001, "c": 6.0288797, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6634964699538313,0.0,0.000018392362728357366],[-0.00007827341174435434,6.2436530992912855,0.3956115041833452],[0.0,0.0,6.0288797]],"pbc":[true,true,true],"a":3.66349647,"b":6.256173950000001,"c":6.0288797,"alpha":86.37446092,... | 0.03762 | 0.061897 | [
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... | 6 | 6 | 0.132841 | 0.066142 | 0.132072 | 0.067571 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-2fd01dbd2ecd431db538570646db6c88 | Cs6 Rb2 O4 | Cs6 Rb2 O4 | Pmc2_1 | 26 | 0.000009 | 2025-11-21 07:54:50 | 1,064 | 2.286852 | 2.314972 | 2.675832 | 0.02812 | 0.36086 | 0.38898 | 0.38898 | -38.42013 | 0.377746 | 0.438515 | 0.311249 | -38.595955 | 0.00545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285184777081141, 0.0, 0.0046958356099875], [-0.0021360232502704, 7.428447409714711, 0.0853656718284299], [0.0, 0.0, 15.39860931]], "pbc": [true, true, true], "a": 4.28518735, "b": 7.428938200000001, "c": 15.39860931, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.285184777081141,0.0,0.004695835609987507],[-0.002136023250270398,7.428447409714711,0.08536567182842986],[0.0,0.0,15.39860931]],"pbc":[true,true,true],"a":4.28518735,"b":7.428938200000001,"c":15.39860931,"alpha":89.34160169,"b... | 0.375837 | 0.438515 | [
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-0.1... | 6 | 6 | 0.277407 | 0.301843 | 0.28074 | 0.305212 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-709243b9d19a4b4ca8778ed95cfb190f | Rb4 Na2 P2 | Rb4 Na2 P2 | P2_1/m | 11 | -0.001798 | 2025-11-21 08:22:24 | 1,064 | 2.431011 | 2.699643 | 2.659276 | 0.268632 | 0.040367 | 0.228265 | 0.268632 | -18.81536 | 0.696788 | 1.575079 | 0.963665 | -19.335827 | 0.049758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.96377296999948, 0.0, 2.271548243e-06], [0.0002897544493127, 6.569252803190711, -4.107599207280677], [0.0, 0.0, 9.37285925]], "pbc": [true, true, true], "a": 4.96377297, "b": 7.74773862, "c": 9.37285925, "alpha": 122.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.96377296999948,0.0,2.2715482430141183e-6],[0.00028975444931272996,6.569252803190711,-4.107599207280677],[0.0,0.0,9.37285925]],"pbc":[true,true,true],"a":4.96377297,"b":7.74773862,"c":9.37285925,"alpha":122.01677276,"beta":89.... | 1.07851 | 1.575079 | [
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-0... | 6 | 6 | 0.264376 | 0.848675 | 0.239522 | 0.833564 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_1039075_Ta3S5 | Ta3 S5 | Ta3 S5 | P-6m2 | 187 | 0.008139 | 2025-11-21 05:38:48 | 1,064 | 3.714354 | 3.714064 | 3.68956 | 0.000289 | 0.024504 | 0.024793 | 0.024793 | -64.666725 | 0.842569 | 0.843429 | 0.412258 | -64.306381 | 0.006736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3176994646274935, 0.0008607558901477, -0.0022714254859849], [-1.659596274510244, 2.8728632529706655, -3.68124697559e-05], [0.0079392193098429, 0.009087059595427, 16.252466184080163]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3176994646274935, 0.0008607558901476902, -0.002271425485984889], [-1.659596274510244, 2.8728632529706655, -3.68124697559383e-05], [0.007939219309842887, 0.009087059595426966, 16.252466184080163]], "pbc": [true, true, ... | 0.699419 | 0.843429 | [
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0.0967716... | 6 | 6 | 1.413989 | 1.628417 | 1.412096 | 1.664624 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_559503_Te4Se2 | Te4 Se2 | Te8 Se4 | Cm | 8 | 0.00526 | 2025-11-21 06:25:33 | 1,064 | 6.862829 | 5.996699 | 5.145693 | 0.86613 | 0.851006 | 1.717136 | 1.717136 | -19.449545 | 0.966657 | 1.449447 | 1.204308 | -19.31743 | 0.059882 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.165745736914289, 0.002504747896691, -1.0093911416528705], [0.2264154415820427, 5.090110511665493, 0.9443662282548887], [0.1259036160866887, 0.145535316356681, 9.662121635486555]], "pbc": [true, true, true], "a": 4.286... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.165745736914289, 0.0025047478966909575, -1.0093911416528705], [0.22641544158204266, 5.090110511665493, 0.9443662282548887], [0.12590361608668865, 0.145535316356681, 9.662121635486555]], "pbc": [true, true, true], "a":... | 1.206804 | 1.449447 | [
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0.0736145... | 1 | 1 | 1.394662 | 2.155333 | 1.506721 | 2.030649 | mattergen | chemical_system_energy_above_hull |
cd-251023-d9a96b34afbe41a1a3aff1e35ae5c8cf | Rb2 S4 | Rb2 S4 | P-1 | 2 | -0.001048 | 2025-11-21 03:25:16 | 1,064 | 1.838088 | 2.227481 | 2.482705 | 0.389393 | 0.255224 | 0.644617 | 0.644617 | -22.181065 | 0.034166 | 0.025881 | 0.018005 | -22.37755 | 0.051531 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.434362215673, 0.0, 0.0004644883838469], [0.0008205118913842, 5.300444933745033, 0.7501548575769248], [0.0, 0.0, 7.87999881]], "pbc": [true, true, true], "a": 4.43436224, "b": 5.353265310000001, "c": 7.87999881, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.434362215673,0.0,0.0004644883838469221],[0.0008205118913842028,5.300444933745033,0.7501548575769248],[0.0,0.0,7.87999881]],"pbc":[true,true,true],"a":4.43436224,"b":5.353265310000001,"c":7.87999881,"alpha":81.94461179999999,"... | 0.026017 | 0.034166 | [
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cd-251023-29f158af8d3645818f4f927d982ac96d | K6 As2 Se6 | K6 As2 Se6 | P1 | 1 | 0.00289 | 2025-11-21 01:48:35 | 1,064 | 2.099966 | 2.432996 | 2.270875 | 0.33303 | 0.162122 | 0.170908 | 0.33303 | -48.88397 | 0.012572 | 0.023901 | 0.016469 | -49.113361 | 0.062658 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.429154606610191, 0.0, -0.0306278070798257], [-1.6455902316569806, 7.643165318374882, -0.8616960018314188], [0.0, 0.0, 10.67799862]], "pbc": [true, true, true], "a": 6.429227560000001, "b": 7.865650850000001, "c": 10.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.429154606610191,0.0,-0.030627807079825733],[-1.6455902316569806,7.643165318374882,-0.8616960018314188],[0.0,0.0,10.67799862]],"pbc":[true,true,true],"a":6.429227560000001,"b":7.865650850000001,"c":10.67799862,"alpha":96.28947... | 0.017647 | 0.023901 | [
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0.00... | 1 | 1 | 0.281881 | 0.179944 | 0.293499 | 0.180394 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_989371_Ti4S8 | Ti4 S8 | Ti4 S8 | Cmce | 64 | 0.00008 | 2025-11-21 07:05:07 | 1,064 | 3.63716 | 4.268844 | 3.307132 | 0.631684 | 0.961712 | 0.330028 | 0.961712 | -79.085513 | 1.454762 | 1.390119 | 0.447684 | -79.930687 | 0.000692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4123389593680806, 8.19216469736e-05, 0.0004571281193245], [-0.0001456894559958, 5.908176192138179, 0.0838463588432965], [0.0004103265614427, -0.0067284559059523, 12.963646896007063]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4123389593680806, 8.192164697356597e-05, 0.00045712811932449056], [-0.00014568945599578124, 5.908176192138179, 0.08384635884329654], [0.00041032656144268133, -0.006728455905952308, 12.963646896007063]], "pbc": [true, ... | 1.097521 | 1.454762 | [
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0.005234... | 6 | 6 | 1.247059 | 0.145349 | 1.249827 | 0.145556 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-a56c71fef8ce4cd89813f8704b8a429c | K8 Sn4 | K4 Sn2 | P2_1/m | 11 | -0.001694 | 2025-11-21 09:59:31 | 1,064 | 3.343188 | 2.222183 | 2.439422 | 1.121005 | 0.217239 | 0.903766 | 1.121005 | -25.547881 | 1.276521 | 2.077281 | 1.601711 | -27.019318 | 0.04513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.907994450443137, 0.0, -0.0161768546076018], [0.0888457087355757, 12.377482597717153, -3.899255711398295], [0.0, 0.0, 10.50867772]], "pbc": [true, true, true], "a": 4.90802111, "b": 12.97744829, "c": 10.50867772, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.907994450443137,0.0,-0.016176854607601817],[0.08884570873557572,12.377482597717153,-3.899255711398295],[0.0,0.0,10.50867772]],"pbc":[true,true,true],"a":4.90802111,"b":12.97744829,"c":10.50867772,"alpha":107.48547271999999,"b... | 1.651838 | 2.077281 | [
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cd-251023-55c634419b0d4473a9266627c4d82680 | Na2 Li2 Te2 | Na2 Li2 Te2 | P4/nmm | 129 | -0.000096 | 2025-11-21 03:27:30 | 1,064 | 2.481174 | 2.481375 | 2.448421 | 0.000202 | 0.032954 | 0.032752 | 0.032954 | -18.750154 | 0.014912 | 0.014911 | 0.012886 | -18.712317 | 0.006126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.541580124260871, 0.0, 0.0122851006200168], [-0.0036190718375111, 4.5425273584057, -0.021154943822543], [0.0, 0.0, 7.44013083]], "pbc": [true, true, true], "a": 4.54159674, "b": 4.542578060000001, "c": 7.44013083, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.541580124260871,0.0,0.012285100620016812],[-0.003619071837511138,4.5425273584057,-0.02115494382254302],[0.0,0.0,7.44013083]],"pbc":[true,true,true],"a":4.54159674,"b":4.542578060000001,"c":7.44013083,"alpha":90.2668294,"beta"... | 0.014236 | 0.014912 | [
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0.0131... | 1 | 1 | 0.062151 | 0.124846 | 0.06042 | 0.12551 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-ccbff82547e4489cbb3daa1469929725 | K3 Se1 O3 F1 | K9 Se3 O9 F3 | R3m | 160 | -0.000674 | 2025-11-21 08:43:10 | 1,064 | 1.660754 | 1.661988 | 1.659519 | 0.001234 | 0.002469 | 0.001235 | 0.002469 | -37.71174 | 0.001957 | 0.001955 | 0.001928 | -37.93119 | 0.015368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.459609407939631, 0.0, 0.0794507991515902], [0.0787031673347567, 5.454620155473692, 0.0910953847788557], [0.0, 0.0, 5.44691454]], "pbc": [true, true, true], "a": 5.46018748, "b": 5.45594846, "c": 5.44691454, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.459609407939631,0.0,0.0794507991515902],[0.0787031673347567,5.454620155473692,0.09109538477885566],[0.0,0.0,5.44691454]],"pbc":[true,true,true],"a":5.46018748,"b":5.45594846,"c":5.44691454,"alpha":89.04331508,"beta":89.166263... | 0.001947 | 0.001957 | [
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cd-251023-2565422fcec54ae7822105f76633aaf3 | Hf2 Ta2 Se2 | Hf4 Ta4 Se4 | C2/m | 12 | -0.003702 | 2025-11-21 07:54:37 | 1,064 | 5.034544 | 5.034705 | 4.547404 | 0.000161 | 0.487301 | 0.48714 | 0.487301 | -55.145824 | 1.961717 | 1.962538 | 2.754847 | -55.186859 | 0.003695 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5233029499677517, 0.0, 0.0232376313232228], [0.0004798931663352, 3.523381921707682, -0.0217409864995193], [0.0, 0.0, 10.1198142]], "pbc": [true, true, true], "a": 3.52337958, "b": 3.5234490299999996, "c": 10.1198142, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5233029499677517,0.0,0.02323763132322277],[0.0004798931663352111,3.523381921707682,-0.021740986499519263],[0.0,0.0,10.1198142]],"pbc":[true,true,true],"a":3.52337958,"b":3.5234490299999996,"c":10.1198142,"alpha":90.35353844,"... | 2.226367 | 2.754847 | [
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0.05897203... | 6 | 6 | 0.416584 | 2.774605 | 0.41615 | 2.812841 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-c4e05ea26c844b668241b691ecb34eee | Rb6 Ta2 S8 | Rb6 Ta2 S8 | P2_1/m | 11 | 0.000192 | 2025-11-21 10:12:09 | 1,064 | 2.051331 | 2.061131 | 2.06198 | 0.0098 | 0.000849 | 0.010649 | 0.010649 | -82.712334 | 0.007727 | 0.007836 | 0.007857 | -83.039841 | 0.007259 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.872797420439268, 0.0, -0.0060564283921652], [1.8089881470965319, 7.366670597560963, 0.038185956978338], [0.0, 0.0, 10.03544653]], "pbc": [true, true, true], "a": 7.8727997499999995, "b": 7.585626670000001, "c": 10.035... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.872797420439268,0.0,-0.006056428392165212],[1.8089881470965319,7.366670597560963,0.03818595697833798],[0.0,0.0,10.03544653]],"pbc":[true,true,true],"a":7.8727997499999995,"b":7.585626670000001,"c":10.03544653,"alpha":89.71157... | 0.007806 | 0.007857 | [
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cd-251023-8d0ea59eb1614afd97f705d6266b5fa7 | K2 B2 S4 | K4 B4 S8 | Ama2 | 40 | 0.005527 | 2025-11-21 03:07:19 | 1,064 | 2.114313 | 1.958727 | 1.955227 | 0.155586 | 0.0035 | 0.159086 | 0.159086 | -38.531842 | 0.00447 | 0.003548 | 0.003606 | -38.724075 | 0.015626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197733289910911, 0.0, -0.0343526880909472], [0.0335145572552812, 5.71670475525492, -3.3496695006420625], [0.0, 0.0, 6.73833765]], "pbc": [true, true, true], "a": 5.19784681, "b": 6.62586766, "c": 6.73833765, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.197733289910911,0.0,-0.03435268809094724],[0.033514557255281206,5.71670475525492,-3.3496695006420625],[0.0,0.0,6.73833765]],"pbc":[true,true,true],"a":5.19784681,"b":6.62586766,"c":6.73833765,"alpha":120.3674896,"beta":90.378... | 0.003874 | 0.00447 | [
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cd-251023-3ae7800f4f9a492fb9c1d5191083656c | Rb7 Sb2 S7 | Rb7 Sb2 S7 | P1 | 1 | 0.002411 | 2025-11-21 05:22:51 | 1,064 | 2.218285 | 2.250057 | 2.244508 | 0.031772 | 0.005549 | 0.026224 | 0.031772 | -57.932443 | 0.082383 | 0.134374 | 0.114969 | -58.678963 | 0.041666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.557308828333041, 0.0, -1.3209232109288187], [-3.9558874166179017, 6.84361765135432, 0.2844947272559838], [0.0, 0.0, 12.00155594]], "pbc": [true, true, true], "a": 7.67188079, "b": 7.90980942, "c": 12.00155594, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.557308828333041,0.0,-1.3209232109288187],[-3.9558874166179017,6.84361765135432,0.2844947272559838],[0.0,0.0,12.00155594]],"pbc":[true,true,true],"a":7.67188079,"b":7.90980942,"c":12.00155594,"alpha":87.9387792,"beta":99.91443... | 0.110576 | 0.134374 | [
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mtgn_1041306_Sb6Mo2 | Sb6 Mo2 | Sb6 Mo2 | P2_1/m | 11 | 0.00531 | 2025-11-21 06:26:27 | 1,064 | 4.942762 | 5.638781 | 4.500209 | 0.696019 | 1.138572 | 0.442554 | 1.138572 | -45.703025 | 2.564527 | 3.289461 | 3.919985 | -46.111092 | 0.055093 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4767140559400165, 0.0030586392405567, -0.0028974296052802], [0.0022051282369158, 6.735680149803966, 0.9479435711460212], [0.0063579040417167, 0.159037217297151, 8.24838345134409]], "pbc": [true, true, true], "a": 3.47... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4767140559400165, 0.0030586392405566607, -0.0028974296052802074], [0.0022051282369158153, 6.735680149803966, 0.9479435711460212], [0.006357904041716708, 0.15903721729715095, 8.24838345134409]], "pbc": [true, true, tru... | 3.257991 | 3.919985 | [
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0.1341229876561... | 6 | 6 | 1.685081 | 3.687085 | 1.577009 | 3.566712 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3299629_Cu2Cl4 | Cu2 Cl4 | Cu2 Cl4 | C2/m | 12 | 0.00003 | 2025-11-21 09:24:41 | 1,064 | 2.364641 | 1.701395 | 2.362825 | 0.663246 | 0.66143 | 0.001816 | 0.663246 | -17.70828 | 0.075677 | 0.018573 | 0.055146 | -18.603075 | 0.015236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.202458997118976, 0.0107223530257518, -0.7764507424412587], [-0.7739709051201603, 6.6915071822495875, -3.1438234233869684], [0.0647639156781726, -0.0065585793915059, 7.307631563761346]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.202458997118976, 0.010722353025751797, -0.7764507424412587], [-0.7739709051201603, 6.6915071822495875, -3.1438234233869684], [0.06476391567817262, -0.006558579391505916, 7.307631563761346]], "pbc": [true, true, true],... | 0.049799 | 0.075677 | [
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-0.03450... | 6 | 6 | 0.244717 | 0.054119 | 0.245713 | 0.052734 | mattergen | mattergen_base |
mtgn_2942418_La1Hg5 | La1 Hg5 | La1 Hg5 | P6/mmm | 191 | 0.000054 | 2025-11-21 05:00:05 | 1,064 | 3.935072 | 3.984559 | 4.175285 | 0.049488 | 0.190726 | 0.240213 | 0.240213 | -7.562337 | 3.415961 | 3.534644 | 1.482701 | -8.1863 | 0.020648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.292270622888845, -0.0029289425660978, 0.0229476894284557], [-2.630790135450002, 4.582463374184884, -0.2285222098349807], [-0.0081455777750804, 0.1003321516370319, 6.5224226028757215]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.292270622888845, -0.00292894256609784, 0.022947689428455664], [-2.630790135450002, 4.582463374184884, -0.2285222098349807], [-0.00814557777508044, 0.10033215163703191, 6.5224226028757215]], "pbc": [true, true, true], ... | 2.811102 | 3.534644 | [
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0.00499... | 6 | 6 | 1.661319 | 1.531832 | 1.657433 | 1.525977 | mattergen | mattergen_base |
mtgn_2882217_In4O6 | In4 O6 | In4 O6 | Pmn2_1 | 31 | null | 2025-11-21 05:25:20 | 1,064 | 2.792963 | 2.2025 | 2.368372 | 0.590463 | 0.165873 | 0.42459 | 0.590463 | -54.864985 | 0.261228 | 0.246992 | 0.68146 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.398205154724368, -0.0015300341575253, 0.0021326457637495], [0.0023785553999322, 5.282642201928494, -0.0203480717731584], [-0.0044937067755097, 0.0100961168313212, 7.73075230677519]], "pbc": [true, true, true], "a": 3.... | null | 0.39656 | 0.68146 | null | [
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mtgn_3308524_La3Co6 | La3 Co6 | La6 Co12 | C2/m | 12 | -0.000164 | 2025-11-21 04:49:25 | 1,064 | 4.044523 | 5.68945 | 4.585921 | 1.644927 | 1.103528 | 0.541398 | 1.644927 | -56.94397 | 5.37679 | 3.79317 | 4.447907 | -58.1423 | 0.020075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.137888569287822, -0.0346003843255886, 0.022510027891223], [-2.0192830795997274, 5.075337507038959, -0.9728418584254622], [-0.0470542867645997, -0.3861365074764267, 8.140280238764387]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.137888569287822, -0.0346003843255886, 0.022510027891222965], [-2.0192830795997274, 5.075337507038959, -0.9728418584254622], [-0.04705428676459972, -0.38613650747642675, 8.140280238764387]], "pbc": [true, true, true], ... | 4.539289 | 5.37679 | [
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cd-251023-ad3b33c733ca45058e8bc7dcb6c50cfc | K3 Rb1 P2 O6 F2 | K3 Rb1 P2 O6 F2 | P-3m1 | 164 | 0.000485 | 2025-11-21 08:23:28 | 1,064 | 1.54703 | 1.547127 | 1.521118 | 0.000097 | 0.026008 | 0.025911 | 0.026008 | -81.906342 | 0.00084 | 0.00084 | 0.000723 | -82.267632 | 0.006996 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.082084133902678, 0.0, 0.0018978350139019], [-3.041800506334314, 5.257246432635285, 0.0148204173921086], [0.0, 0.0, 7.9162021]], "pbc": [true, true, true], "a": 6.082084430000001, "b": 6.07382993, "c": 7.9162021, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.082084133902678,0.0,0.0018978350139018773],[-3.041800506334314,5.257246432635285,0.014820417392108584],[0.0,0.0,7.9162021]],"pbc":[true,true,true],"a":6.082084430000001,"b":6.07382993,"c":7.9162021,"alpha":89.86019559,"beta":... | 0.000801 | 0.00084 | [
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-0.... | 8 | 8 | 0.036278 | -0.003206 | 0.036145 | -0.003253 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-5ae88c62fcaa4fe4892f2ec80f511ef8 | Hf3 Nb1 B4 | Hf3 Nb1 B4 | Pm | 6 | -0.001451 | 2025-11-21 01:50:25 | 1,064 | 3.959631 | 4.361514 | 4.448053 | 0.401883 | 0.086539 | 0.488422 | 0.488422 | -72.99329 | 1.499559 | 1.267438 | 1.850641 | -72.878952 | 0.005523 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.21262499475178, 0.0, 0.0004758977046892], [-3.61772484072e-05, 4.847608260372826, -0.0415085965217307], [0.0, 0.0, 6.44396154]], "pbc": [true, true, true], "a": 3.21262503, "b": 4.847785970000001, "c": 6.44396154, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.21262499475178,0.0,0.00047589770468918296],[-0.00003617724840715282,4.847608260372826,-0.04150859652173067],[0.0,0.0,6.44396154]],"pbc":[true,true,true],"a":3.21262503,"b":4.847785970000001,"c":6.44396154,"alpha":90.490594360... | 1.539213 | 1.850641 | [
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0.1267520... | 6 | 6 | 0.412633 | 1.86982 | 0.413204 | 1.865319 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_2924056_La2Cl8 | La2 Cl8 | La2 Cl8 | P-1 | 2 | 0.004465 | 2025-11-21 07:35:26 | 1,064 | 1.646816 | 1.740206 | 2.029507 | 0.09339 | 0.289301 | 0.382691 | 0.382691 | -43.436921 | 0.001822 | 0.00408 | 0.009953 | -43.388355 | 0.00802 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.809892850440084, 0.0382763897966756, 3.14077999398793], [-0.0481620287918833, 7.0208478090504896, 2.232406789712571], [0.0131236931957619, 0.0615412926396789, 7.355951491646941]], "pbc": [true, true, true], "a": 7.499... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.809892850440084, 0.03827638979667564, 3.14077999398793], [-0.048162028791883256, 7.0208478090504896, 2.232406789712571], [0.01312369319576193, 0.06154129263967891, 7.355951491646941]], "pbc": [true, true, true], "a": ... | 0.005285 | 0.009953 | [
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-0.045... | 6 | 6 | 0.094555 | -0.075621 | 0.090126 | -0.075106 | mattergen | mattergen_base |
mtgn_584001_Hg1Te3 | Hg1 Te3 | Hg2 Te6 | C2/m | 12 | 0.01469 | 2025-11-21 06:41:22 | 1,064 | 7.897201 | 5.063847 | 7.162737 | 2.833354 | 2.09889 | 0.734464 | 2.833354 | -9.775345 | 1.616351 | 0.851675 | 1.445027 | -9.667904 | 0.062157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.370609904224111, 0.0010933632874983, -0.0034554627478283], [-2.1848158441098886, 4.146031353501414, 0.6603958277394829], [0.0069066438030437, 1.2080523821565636, 7.869061919005222]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.369984194431235, 0.00037163156237758225, -0.004047640207682887], [-2.1852732044294707, 4.1460474519167585, 0.6654334379749254], [0.005624022287770043, 1.2195759090221936, 7.852523898522772]], "pbc": [true, true, true]... | 1.304351 | 1.616351 | [
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0.078799023... | 1 | 1 | 0.931004 | 1.742656 | 0.929094 | 1.695508 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-895f7bcc12f746f6b6b14d0f27bac735 | Cs2 Li4 Sb2 | Cs2 Li4 Sb2 | Pmmn | 59 | 0.000005 | 2025-11-21 04:15:47 | 1,064 | 2.838505 | 2.873881 | 2.9963 | 0.035376 | 0.122419 | 0.157795 | 0.157795 | -22.177491 | 0.043685 | 0.050907 | 0.064913 | -22.277388 | 0.038475 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819871269334102, 0.0, -8.01192275422e-05], [-0.0234038743924327, 6.993145129348781, -0.0030105766325737], [0.0, 0.0, 7.66662226]], "pbc": [true, true, true], "a": 4.81987127, "b": 6.993184940000001, "c": 7.66662226, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.819871269334102,0.0,-0.0000801192275422489],[-0.02340387439243268,6.993145129348781,-0.0030105766325736905],[0.0,0.0,7.66662226]],"pbc":[true,true,true],"a":4.81987127,"b":6.993184940000001,"c":7.66662226,"alpha":90.02466592,... | 0.053168 | 0.064913 | [
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mtgn_3594136_Sb6Au2 | Sb6 Au2 | Sb6 Au2 | P-1 | 2 | 0.003948 | 2025-11-21 02:41:02 | 1,064 | 3.615823 | 4.218337 | 4.288496 | 0.602514 | 0.070158 | 0.672672 | 0.672672 | -31.284773 | 3.065775 | 3.538159 | 4.81754 | -31.3528 | 0.023366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.284887664979455, -0.112292555124876, 2.691219313614792], [1.4873299409593292, 5.809289979964887, 2.739395121513188], [0.0017479123888628, -0.0451148177024554, 6.157467611196888]], "pbc": [true, true, true], "a": 6.837... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.284887664979455, -0.11229255512487599, 2.691219313614792], [1.4873299409593292, 5.809289979964887, 2.739395121513188], [0.0017479123888627709, -0.04511481770245536, 6.157467611196888]], "pbc": [true, true, true], "a":... | 3.807158 | 4.81754 | [
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0.0297146... | 6 | 6 | 1.051277 | 3.828115 | 1.037789 | 3.747939 | mattergen | mattergen_base |
cd-251023-05125914eabe41c5b05c4bc0df05f208 | Rb2 Se4 | Rb2 Se4 | P2/m | 10 | -0.00156 | 2025-11-21 02:59:31 | 1,064 | 1.829437 | 2.880732 | 3.145283 | 1.051294 | 0.264551 | 1.315846 | 1.315846 | -19.572628 | 0.083906 | 0.227408 | 0.151338 | -19.859077 | 0.040203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527026787083379, 0.0, 0.0014521844312358], [0.0007895097270859, 5.553573116590178, -0.666977399840751], [0.0, 0.0, 8.49665451]], "pbc": [true, true, true], "a": 4.52702702, "b": 5.59348137, "c": 8.49665451, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.527026787083379,0.0,0.0014521844312357607],[0.0007895097270859443,5.553573116590178,-0.666977399840751],[0.0,0.0,8.49665451]],"pbc":[true,true,true],"a":4.52702702,"b":5.59348137,"c":8.49665451,"alpha":96.84835306000001,"beta... | 0.154217 | 0.227408 | [
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-0... | 1 | 1 | 0.831689 | 0.165994 | 0.868776 | 0.159394 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-8dd1d20bf6994031bd81239d3f81e348 | Na1 Tl1 Se2 | Na2 Tl2 Se4 | C2 | 5 | 0.001142 | 2025-11-21 01:11:35 | 1,064 | 3.02402 | 3.065548 | 3.208438 | 0.041527 | 0.14289 | 0.184417 | 0.184417 | -12.645802 | 0.646838 | 0.654663 | 0.450967 | -12.852629 | 0.015184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417885645205031, 0.0, 0.0304730145715088], [-0.0066067717384005, 4.442176841334341, -0.0256884594987031], [0.0, 0.0, 6.86908596]], "pbc": [true, true, true], "a": 4.4179907400000005, "b": 4.44225603, "c": 6.86908596, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.417885645205031,0.0,0.0304730145715088],[-0.0066067717384005464,4.442176841334341,-0.025688459498703107],[0.0,0.0,6.86908596]],"pbc":[true,true,true],"a":4.4179907400000005,"b":4.44225603,"c":6.86908596,"alpha":90.33132906,"b... | 0.584156 | 0.654663 | [
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0.00... | 6 | 6 | 0.100259 | 0.186571 | 0.096052 | 0.166676 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-d2cd92e53a0d4a919d846589a47f0095 | B2 N2 | B4 N4 | Cm | 8 | -0.000071 | 2025-11-21 01:23:15 | 1,064 | 1.585656 | 1.603498 | 1.326575 | 0.017842 | 0.276923 | 0.259082 | 0.276923 | -35.195505 | 0.002396 | 0.002495 | 0.000565 | -35.135834 | 0.000076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.418596707797508, 0.0, -0.6795266839209062], [-1.1531611856817807, 2.16635249956828, 0.5389341484153836], [0.0, 0.0, 17.26850821]], "pbc": [true, true, true], "a": 2.51224333, "b": 2.51263087, "c": 17.26850821, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.418596707797508,0.0,-0.6795266839209062],[-1.1531611856817807,2.16635249956828,0.5389341484153836],[0.0,0.0,17.26850821]],"pbc":[true,true,true],"a":2.51224333,"b":2.51263087,"c":17.26850821,"alpha":77.61439264000002,"beta":1... | 0.001819 | 0.002495 | [
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0.03160092222... | 2 | 2 | 0.363961 | 0.010293 | 0.363961 | 0.010293 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_588841_Na2Te6 | Na2 Te6 | Na1 Te3 | Pm | 6 | 0.000568 | 2025-11-21 08:30:28 | 1,064 | 3.249938 | 1.213864 | 1.187947 | 2.036075 | 0.025916 | 2.061991 | 2.061991 | -24.045326 | 0.734983 | 2.840187 | 3.401708 | -23.923218 | 0.022254 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.316312146110225, 0.0829596704297636, -2.4126066098571117], [-2.3237698367900936, 5.92287194678078, -0.0755846792352361], [-0.1564789696659063, -0.0010883894582471, 6.362725177116453]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.316312146110225, 0.08295967042976356, -2.4126066098571117], [-2.3237698367900936, 5.92287194678078, -0.07558467923523612], [-0.1564789696659063, -0.0010883894582471092, 6.362725177116453]], "pbc": [true, true, true], ... | 2.325626 | 3.401708 | [
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0.066018399... | 1 | 1 | 1.762043 | 2.386057 | 1.820637 | 2.26095 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-97061beae33f48efba75daf92d0febeb | Rb4 Bi4 | Rb4 Bi4 | Imma | 74 | -0.000062 | 2025-11-21 10:02:41 | 1,064 | 2.811114 | 2.46645 | 2.39274 | 0.344665 | 0.07371 | 0.418375 | 0.418375 | -21.79509 | 0.971732 | 0.366843 | 0.799251 | -22.036251 | 0.010783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.806332536153881, 0.0, 0.0043559069718463], [-0.0005827607523142, 6.176963802456164, 0.0003524255181381], [0.0, 0.0, 12.33847052]], "pbc": [true, true, true], "a": 4.80633451, "b": 6.176963840000001, "c": 12.33847052, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.806332536153881,0.0,0.004355906971846289],[-0.0005827607523142221,6.176963802456164,0.00035242551813812053],[0.0,0.0,12.33847052]],"pbc":[true,true,true],"a":4.80633451,"b":6.176963840000001,"c":12.33847052,"alpha":89.996731,... | 0.712609 | 0.971732 | [
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-0.0772383865... | 6 | 6 | 1.032535 | 0.560446 | 1.030419 | 0.559079 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1051338_Ta3Nb7 | Ta3 Nb7 | Ta6 Nb14 | Cmmm | 65 | 0.000001 | 2025-11-21 07:55:29 | 1,064 | 4.281257 | 3.445133 | 2.23163 | 0.836124 | 1.213503 | 2.049627 | 2.049627 | -107.111281 | 1.287426 | 1.57065 | 2.274593 | -106.309616 | 0.003158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.318799007765814, 0.0041060198195377, 0.0062501407005748], [-0.0042565183613937, 4.605659626608983, -0.9179522857379467], [-0.021044216999139, -0.0097941707935888, 11.966202783790584]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.318799007765814, 0.004106019819537688, 0.006250140700574761], [-0.004256518361393661, 4.605659626608983, -0.9179522857379467], [-0.021044216999138995, -0.009794170793588802, 11.966202783790584]], "pbc": [true, true, t... | 1.71089 | 2.274593 | [
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-0.0052377683... | 6 | 6 | 0.880448 | 2.681384 | 0.880442 | 2.682336 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3327869_Ce2Au6 | Ce2 Au6 | Ce2 Au6 | Pmmn | 59 | -0.000044 | 2025-11-21 01:22:48 | 1,064 | 3.975689 | 4.037251 | 4.439263 | 0.061562 | 0.402012 | 0.463574 | 0.463574 | -36.06764 | 3.344892 | 3.165991 | 3.403977 | -36.196068 | 0.028692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.161080740080815, -0.0301982432447476, 0.0001435876315235], [-0.0388525494379565, 5.12752096223211, 0.0006934292022481], [0.0006872046191665, -0.0020458702428866, 6.5436559097050155]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.161080740080815, -0.030198243244747573, 0.00014358763152353912], [-0.03885254943795648, 5.12752096223211, 0.0006934292022481149], [0.0006872046191665489, -0.002045870242886559, 6.5436559097050155]], "pbc": [true, true... | 3.304953 | 3.403977 | [
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0.0795434894932... | 6 | 6 | 0.167456 | 1.354008 | 0.170214 | 1.373735 | mattergen | mattergen_base |
mtgn_590565_Ta2Se8 | Ta2 Se8 | Ta2 Se8 | P4/nbm | 125 | 0.002232 | 2025-11-21 08:08:30 | 1,064 | 3.265262 | 5.813622 | 5.813481 | 2.54836 | 0.000141 | 2.548219 | 2.54836 | -55.590277 | 0.483254 | 1.550806 | 1.55105 | -56.145744 | 0.010083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.708009578987245, -0.0077837421484335, 0.0004257951748744], [0.0056295270472139, 5.983084763309675, 0.0036988391974702], [-0.0110063920201177, -0.0036736416707308, 5.982917330321785]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.706662528276809, -0.007775543119609709, 0.0004310193253351893], [0.005635197506721893, 5.982640960226808, 0.003697908833556963], [-0.01099949988793268, -0.0036740493434639174, 5.982485306375143]], "pbc": [true, true, ... | 1.195037 | 1.55105 | [
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0.05... | 6 | 6 | 1.223751 | 1.323172 | 1.208188 | 1.333474 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_894129_Cr6N2 | Cr6 N2 | Cr12 N4 | Cm | 8 | 0.008441 | 2025-11-21 03:30:39 | 1,064 | 5.716131 | 4.616087 | 5.095303 | 1.100044 | 0.479216 | 0.620829 | 1.100044 | -75.164873 | 4.677858 | 4.578478 | 5.21495 | -76.230064 | 0.019151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6744968495355983, 0.000804666599929, -0.5604259482887778], [0.0932627329951984, 4.605783696475405, 0.4511385663855039], [-0.0096133789609142, -0.0511712729597592, 6.616092179816448]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6744968495355983, 0.0008046665999290217, -0.5604259482887778], [0.0932627329951984, 4.605783696475405, 0.4511385663855039], [-0.009613378960914158, -0.05117127295975924, 6.616092179816448]], "pbc": [true, true, true],... | 4.823762 | 5.21495 | [
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mtgn_878610_Nb4Os1 | Nb4 Os1 | Nb12 Os3 | R-3m | 166 | 0.00009 | 2025-11-21 05:06:45 | 1,064 | 6.042834 | 5.992959 | 5.693542 | 0.049875 | 0.299417 | 0.349292 | 0.349292 | -53.208112 | 3.57703 | 3.596187 | 3.074966 | -52.62104 | 0.003407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.158823932386201, -0.0007232733787517, 1.943870223765644], [1.6253341477876806, 3.8276053826664853, 1.9447760339801257], [-0.0086213789829256, -0.0069856503531643, 5.439064623627011]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.158823932386201, -0.0007232733787517247, 1.943870223765644], [1.6253341477876806, 3.8276053826664853, 1.9447760339801257], [-0.00862137898292563, -0.006985650353164305, 5.439064623627011]], "pbc": [true, true, true], ... | 3.416061 | 3.596187 | [
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0.02689092793... | 6 | 6 | 0.85141 | 2.891298 | 0.851976 | 2.883994 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
cd-251023-8972d19c7a8d42bc82ac28737a5571dc | B2 S2 | B4 S4 | Cm | 8 | -0.000028 | 2025-11-21 03:12:48 | 1,064 | 2.24558 | 2.24607 | 1.856396 | 0.00049 | 0.389674 | 0.389184 | 0.389674 | -23.250647 | 0.005477 | 0.005498 | 0.002424 | -23.206928 | 0.005983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.052154220191102, 0.0, 0.1093653137717181], [-1.524616677511556, 2.644900615955475, -0.0966999007229975], [0.0, 0.0, 11.49085108]], "pbc": [true, true, true], "a": 3.05411299, "b": 3.05439129, "c": 11.49085108, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.052154220191102,0.0,0.10936531377171814],[-1.524616677511556,2.644900615955475,-0.09669990072299749],[0.0,0.0,11.49085108]],"pbc":[true,true,true],"a":3.05411299,"b":3.05439129,"c":11.49085108,"alpha":91.81424763,"beta":87.94... | 0.004467 | 0.005498 | [
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-0.00... | 6 | 6 | 0.276434 | 0.056255 | 0.276813 | 0.052953 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-3dbd52ff08f5437c92a9485ea9b66429 | Rb6 Ta1 As1 S8 | Rb6 Ta1 As1 S8 | Pm | 6 | 0.000875 | 2025-11-21 10:07:34 | 1,064 | 2.024858 | 2.049868 | 2.029765 | 0.025011 | 0.020103 | 0.004907 | 0.025011 | -72.101022 | 0.007013 | 0.007757 | 0.006848 | -72.40274 | 0.014817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.496452854659126, 0.0, 0.0108868770917061], [-0.0200443423146699, 7.793840645796367, -0.0008743362688233], [0.0, 0.0, 9.83441056]], "pbc": [true, true, true], "a": 7.49646076, "b": 7.793866470000001, "c": 9.83441056, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.496452854659126,0.0,0.010886877091706135],[-0.020044342314669866,7.793840645796367,-0.0008743362688233378],[0.0,0.0,9.83441056]],"pbc":[true,true,true],"a":7.49646076,"b":7.793866470000001,"c":9.83441056,"alpha":90.00642759,"... | 0.007206 | 0.007757 | [
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-0.037... | 6 | 6 | 0.21248 | 0.112299 | 0.209028 | 0.111929 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1033435_Ni4Sb8 | Ni4 Sb8 | Ni2 Sb4 | C2/m | 12 | 0.003985 | 2025-11-21 06:11:25 | 1,064 | 2.901464 | 4.435775 | 4.285259 | 1.53431 | 0.150516 | 1.383794 | 1.53431 | -56.328341 | 2.517418 | 2.061139 | 2.362296 | -57.922333 | 0.006201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.960211789415039, 0.0041391876603173, 0.0031410284036372], [-0.0053743782887631, 5.621100080134065, 1.0559567606386897], [-0.0076665300942085, -1.4143126195778066, 12.817130144949676]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9600682738643833, 0.0041216944810164614, 0.0031353213165418096], [-0.005402850646778593, 5.6236295568062005, 1.0555430577082596], [-0.007673050777650698, -1.414704433203219, 12.810806639587398]], "pbc": [true, true, t... | 2.313618 | 2.517418 | [
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0.05562045... | 6 | 6 | 1.002522 | 0.953221 | 1.031562 | 0.956861 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_876618_Nb2S11 | Nb2 S11 | Nb2 S11 | P1 | 1 | 0.009105 | 2025-11-21 02:35:05 | 1,064 | 1.855371 | 2.601606 | 2.668054 | 0.746235 | 0.066448 | 0.812683 | 0.812683 | -70.727939 | 2.524104 | 0.176795 | 0.402634 | -70.135323 | 0.053425 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3575000635280197, -0.0147049230802883, 0.4159861239917902], [1.3318774514961156, 8.130481101854356, 1.4881651223277437], [-0.055270304369806, -0.0403817725251876, 12.339716748016524]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3575000635280197, -0.014704923080288257, 0.41598612399179025], [1.3318774514961156, 8.130481101854356, 1.4881651223277437], [-0.05527030436980602, -0.04038177252518761, 12.339716748016524]], "pbc": [true, true, true],... | 1.034511 | 2.524104 | [
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0.006707... | 6 | 6 | 0.70093 | 0.12352 | 0.699274 | 0.127497 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_989213_Ti4Te8 | Ti4 Te8 | Ti8 Te16 | C2/m | 12 | 0.003558 | 2025-11-21 08:51:55 | 1,064 | 2.961957 | 3.694973 | 3.766088 | 0.733015 | 0.071115 | 0.80413 | 0.80413 | -63.865114 | 2.713999 | 2.076348 | 2.600869 | -64.509209 | 0.029364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.675793246094354, -0.0136753586875872, 0.0046357863082113], [-1.8056412473228718, 7.763908254804072, -1.4098213686925463], [-0.0140943461307863, 0.2227998692386162, 11.791337831824213]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.675793246094354, -0.013675358687587184, 0.004635786308211317], [-1.8056412473228718, 7.763908254804072, -1.4098213686925463], [-0.014094346130786334, 0.22279986923861622, 11.791337831824213]], "pbc": [true, true, true... | 2.463739 | 2.713999 | [
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0.03125527... | 6 | 6 | 1.778649 | 1.454136 | 1.799026 | 1.462704 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3678934_K4Te8 | K4 Te8 | K4 Te8 | Pnma | 62 | 0.000007 | 2025-11-21 08:29:57 | 1,064 | 5.439245 | 4.165834 | 3.419832 | 1.273411 | 0.746001 | 2.019413 | 2.019413 | -35.020273 | 1.212595 | 0.678064 | 0.41407 | -36.257046 | 0.018431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.427458878168521, -0.0004311774603034, 0.0019395758388471], [-0.0001501922177812, 8.352525719413395, 0.0047292105704815], [-0.0056609894564378, -0.001884058122583, 12.573679185445512]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428143203652406, -0.00042911576161233894, 0.0019428977170416395], [-0.00014624192502496296, 8.353294978947924, 0.004716449780082788], [-0.0056524994820409185, -0.0019035294620278517, 12.573830238513565]], "pbc": [true... | 0.768243 | 1.212595 | [
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0.05936698... | 1 | 1 | 1.799285 | 0.966677 | 1.793077 | 0.887543 | mattergen | mattergen_base |
cd-251023-95f04ba69c6c4a48bc5effe415c8589d | Hf2 Nb1 C2 N1 | Hf2 Nb1 C2 N1 | P-3m1 | 164 | -0.002781 | 2025-11-21 08:00:33 | 1,064 | 2.606507 | 2.582574 | 6.476329 | 0.023933 | 3.893755 | 3.869822 | 3.893755 | -63.885368 | 2.241602 | 2.261523 | 2.746641 | -63.576855 | 0.008532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.229492500594002, 0.0, -0.0012435110814854], [-1.6155140628622133, 2.797177276532718, 9.52404957726e-05], [0.0, 0.0, 7.89810218]], "pbc": [true, true, true], "a": 3.22949274, "b": 3.2301836499999994, "c": 7.89810218, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.229492500594002,0.0,-0.0012435110814853713],[-1.6155140628622133,2.797177276532718,0.00009524049577256908],[0.0,0.0,7.89810218]],"pbc":[true,true,true],"a":3.22949274,"b":3.2301836499999994,"c":7.89810218,"alpha":89.99831066,... | 2.416589 | 2.746641 | [
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0.2386389... | 6 | 6 | 3.118966 | 2.55185 | 3.171309 | 2.51101 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_642857_Te6Br2 | Te6 Br2 | Te12 Br4 | C2/m | 12 | 0.001159 | 2025-11-21 04:40:57 | 1,064 | 5.002725 | 4.545286 | 4.577503 | 0.457439 | 0.032217 | 0.425222 | 0.457439 | -22.328495 | 1.842296 | 1.558758 | 1.835302 | -22.71209 | 0.035636 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.246237979805053, 0.0115196533586161, 0.9460051242703514], [1.3127435573588255, 7.369489689601827, 4.044382081561232], [0.1149465159844366, 0.2424139811241071, 9.461639622486262]], "pbc": [true, true, true], "a": 4.350... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.246237979805053, 0.011519653358616135, 0.9460051242703514], [1.3127435573588255, 7.369489689601827, 4.044382081561232], [0.11494651598443659, 0.24241398112410711, 9.461639622486262]], "pbc": [true, true, true], "a": 4... | 1.745452 | 1.842296 | [
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0.086378753... | 1 | 1 | 1.287666 | 1.225262 | 1.267967 | 1.171306 | mattergen | mattergen_base |
mtgn_1038604_Nb4S6 | Nb4 S6 | Nb8 S12 | Cm | 8 | -0.001105 | 2025-11-21 08:51:22 | 1,064 | 4.149805 | 3.714408 | 3.942025 | 0.435397 | 0.227617 | 0.20778 | 0.435397 | -76.467222 | 1.472611 | 1.843591 | 1.647047 | -76.207047 | 0.020003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5913271986599495, -0.0066499006032984, 1.8364406026192948], [2.800331528264211, 5.0975049045585115, 0.9232855062860676], [-0.0187293932206199, -0.0085312286387916, 6.311221227506146]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5913271986599495, -0.006649900603298395, 1.8364406026192948], [2.800331528264211, 5.0975049045585115, 0.9232855062860676], [-0.018729393220619905, -0.008531228638791594, 6.311221227506146]], "pbc": [true, true, true],... | 1.654416 | 1.843591 | [
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0.085275745... | 6 | 6 | 0.786024 | 1.473217 | 0.826692 | 1.509001 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-11e9174ddbc044bc8d4c7a5a2803aa58 | Cs5 Au1 Se1 O5 | Cs10 Au2 Se2 O10 | Cm | 8 | -0.000106 | 2025-11-21 09:03:20 | 1,064 | 1.815666 | 1.816299 | 1.984624 | 0.000632 | 0.168325 | 0.168957 | 0.168957 | -50.461121 | 0.006637 | 0.006414 | 0.02076 | -50.657452 | 0.034429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0554514420572465, 0.0, -0.1118883093102868], [-0.0843308495380316, 6.054654253953846, -0.0920792770806029], [0.0, 0.0, 10.20028733]], "pbc": [true, true, true], "a": 6.05648505, "b": 6.05594158, "c": 10.20028733, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.0554514420572465,0.0,-0.11188830931028679],[-0.08433084953803165,6.054654253953846,-0.09207927708060289],[0.0,0.0,10.20028733]],"pbc":[true,true,true],"a":6.05648505,"b":6.05594158,"c":10.20028733,"alpha":90.87120346,"beta":9... | 0.01127 | 0.02076 | [
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-0.11... | 6 | 6 | 0.137177 | 0.059597 | 0.130293 | 0.061516 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-a9377ac953a047bf91f1fa904e92da48 | Rb6 I2 O8 | Rb6 I2 O8 | Cm | 8 | 0.001132 | 2025-11-21 05:01:16 | 1,064 | 1.793967 | 1.794468 | 2.031661 | 0.000502 | 0.237192 | 0.237694 | 0.237694 | -66.709846 | 0.004041 | 0.00404 | 0.006719 | -66.834198 | 0.00761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7237890790231605, 0.0, -0.0349332846704176], [0.0349920791766721, 5.718576962767878, -0.0358005575203492], [0.0, 0.0, 11.10299779]], "pbc": [true, true, true], "a": 5.72389568, "b": 5.71879608, "c": 11.10299779, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.7237890790231605,0.0,-0.034933284670417585],[0.034992079176672124,5.718576962767878,-0.03580055752034922],[0.0,0.0,11.10299779]],"pbc":[true,true,true],"a":5.72389568,"b":5.71879608,"c":11.10299779,"alpha":90.35868288,"beta":... | 0.004933 | 0.006719 | [
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-0.107... | 6 | 6 | -0.014981 | 0.122571 | -0.017903 | 0.122898 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-23d7055b4336424cad94378c17db6cf0 | K1 I5 O13 | K1 I5 O13 | P1 | 1 | -0.000008 | 2025-11-21 04:09:25 | 1,064 | 2.169347 | 2.168447 | 2.361803 | 0.000901 | 0.193356 | 0.192455 | 0.193356 | -81.307282 | 0.008274 | 0.007863 | 0.010543 | -81.457336 | 0.01302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.168167932929322, 0.0, 0.0802682774573818], [-1.8005306594764179, 7.7403643135789935, -1.752960178427402], [0.0, 0.0, 8.81154949]], "pbc": [true, true, true], "a": 5.16879123, "b": 8.13805995, "c": 8.81154949, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.168167932929322,0.0,0.08026827745738178],[-1.8005306594764179,7.7403643135789935,-1.752960178427402],[0.0,0.0,8.81154949]],"pbc":[true,true,true],"a":5.16879123,"b":8.13805995,"c":8.81154949,"alpha":102.43915456,"beta":89.110... | 0.008893 | 0.010543 | [
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-0.12432... | 7 | 7 | 0.283796 | 0.037591 | 0.28415 | 0.035479 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-2d28b3b457ff4b03ab7bcbab87955946 | Rb1 Xe1 | Rb1 Xe1 | P1 | 1 | null | 2025-11-21 09:28:59 | 1,064 | 1.512551 | 1.531956 | 4.002249 | 0.019405 | 2.470293 | 2.489698 | 2.489698 | -0.657946 | 0.074907 | 0.104833 | 2.000225 | -1.680705 | 0.008122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.978777905018314, 0.0, -0.2025229500973012], [-2.293547763187845, 4.532109620309769, 0.2575323568959136], [0.0, 0.0, 6.97257664]], "pbc": [true, true, true], "a": 4.98289524, "b": 5.085931759999999, "c": 6.97257664, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.978777905018314,0.0,-0.20252295009730123],[-2.293547763187845,4.532109620309769,0.25753235689591364],[0.0,0.0,6.97257664]],"pbc":[true,true,true],"a":4.98289524,"b":5.085931759999999,"c":6.97257664,"alpha":87.09751709,"beta":... | 0.726655 | 2.000225 | [
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-0.0701839... | 6 | 6 | 1.797754 | 0.369031 | 1.796812 | 0.368977 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_747888_Cs1Te3 | Cs1 Te3 | Cs2 Te6 | C2/m | 12 | 0.000452 | 2025-11-21 08:13:11 | 1,064 | 1.91189 | 2.72155 | 1.868628 | 0.80966 | 0.852923 | 0.043263 | 0.852923 | -12.050385 | 2.730151 | 4.214491 | 1.785936 | -12.007059 | 0.02625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34848503580114, -0.0049890800417972, 1.2845857485960772], [1.4039065151986638, 5.350268129359314, 3.27175012335697], [0.1316712010975468, -0.1222380181520832, 7.556153086897456]], "pbc": [true, true, true], "a": 4.534... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34848503580114, -0.004989080041797179, 1.2845857485960772], [1.4039065151986638, 5.350268129359314, 3.27175012335697], [0.13167120109754676, -0.1222380181520832, 7.556153086897456]], "pbc": [true, true, true], "a": 4.... | 2.910193 | 4.214491 | [
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0.0264... | 1 | 1 | 1.668364 | 1.219477 | 1.54308 | 1.386742 | mattergen | mattergen_base finetuned on dn (NOEMD) |
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