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mtgn_656589_Rb1Li1In1Sn2 | Rb1 Li1 In1 Sn2 | Rb2 Li2 In2 Sn4 | I-4m2 | 119 | 0.006505 | 2026-02-01 05:19:20 | 1,064 | 4.590896 | 4.637973 | 5.053044 | 0.047077 | 0.415071 | 0.462148 | 0.462148 | -14.095351 | 1.710418 | 1.82915 | 2.577684 | -14.74519 | 0.010072 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.600600613796978, 0.0043705509542623, -1.7326876150308401], [-0.6461018747892054, 4.557083577622122, -1.733651268259655], [0.0576753486070508, 0.0670250096504842, 7.149511213834929]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.85972533734496, -0.00025547769808214574, -1.8273089931954847], [-0.687503367618123, 4.812534828493103, -1.8288182604012937], [-0.18333049418225536, -0.21167754816905393, 6.891742408295205]], "pbc": [true, true, true],... | 2.039084 | 2.577684 | [
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-0.0... | 1 | 1 | 0.624353 | 0.895689 | 0.62184 | 0.850016 | mattergen | mattergen_base |
mtgn_3374688_Rb6As1Se2 | Rb6 As1 Se2 | Rb12 As2 Se4 | Immm | 71 | 0.006575 | 2026-02-01 05:16:43 | 1,064 | 1.884466 | 2.076949 | 2.043839 | 0.192482 | 0.03311 | 0.159372 | 0.192482 | -24.03933 | 0.222291 | 0.182527 | 0.154195 | -24.146637 | 0.008633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.417072117857298, 0.0681866679437052, -1.68052863013798], [-1.0367888936066272, 7.321661460643772, -3.3692039235656734], [0.098273743441074, 0.0920519923024158, 10.045352891192096]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.524258475737152, 0.03628570388330067, -1.7032987260996977], [-1.0961202801459171, 7.404244508951214, -3.3962741551539923], [0.07113633501863474, 0.07074864565498505, 10.08800938931955]], "pbc": [true, true, true], "a"... | 0.186338 | 0.222291 | [
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-0.051476... | 1 | 1 | 0.168742 | 0.414156 | 0.118483 | 0.391222 | mattergen | mattergen_base |
cd-251023-d70bc05b8baf4b7b87c0c5b887051bcc | K3 Na1 Sb4 | K3 Na1 Sb4 | Pmm2 | 25 | 0.001128 | 2026-02-01 08:04:15 | 1,064 | 2.630479 | 2.27625 | 3.119612 | 0.354228 | 0.843362 | 0.489134 | 0.843362 | -23.916046 | 1.074671 | 0.324832 | 0.61942 | -24.166927 | 0.023764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.515481104501041, 0.0007857716722069, -0.0050866765670672], [0.0002972005606109, 5.41507951754142, 0.0020967280975743], [-0.0016904615695025, 0.0066342405563033, 12.07716859589805]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.516038271889167,0.0,-0.004806772242736132],[-0.000626277420841781,5.266390131434761,-0.0005744207419489943],[0.0,0.0,12.8188273]],"pbc":[true,true,true],"a":4.516040830000001,"b":5.2663902,"c":12.8188273,"alpha":90.00624942,"... | 0.672975 | 1.074671 | [
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-0.0... | 1 | 1 | 0.897582 | 0.524201 | 0.832057 | 0.505558 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_739344_Cs1Tl2Sb2 | Cs1 Tl2 Sb2 | Cs2 Tl4 Sb4 | I4/mmm | 139 | 0.000004 | 2026-02-01 08:10:41 | 1,064 | 3.833795 | 3.875421 | 3.906126 | 0.041626 | 0.030705 | 0.072331 | 0.072331 | -14.611788 | 1.448891 | 1.431148 | 0.982047 | -14.849716 | 0.009438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.126742473447058, -0.0472330431148735, -2.0672246410100223], [-0.8829901457254926, 5.046404957520014, -2.0694212067479256], [0.007823300609518, 0.0224780521406038, 7.442492000479331]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.280419766868417, 0.006567159367826759, -2.1154525772757005], [-0.8585159084332766, 5.21274624270498, -2.1266383983629837], [-0.12207221112070728, -0.14388452492663195, 7.293955318652062]], "pbc": [true, true, true], "... | 1.287362 | 1.448891 | [
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-0.... | 1 | 1 | 2.297586 | 1.345724 | 2.232613 | 1.324717 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3633092_K1Mg1Ga1Sn2 | K1 Mg1 Ga1 Sn2 | K2 Mg2 Ga2 Sn4 | I-4m2 | 119 | 0.001432 | 2026-02-01 03:55:51 | 1,064 | 4.348459 | 4.430784 | 3.910146 | 0.082325 | 0.520639 | 0.438313 | 0.520639 | -13.964763 | 1.94278 | 1.998111 | 2.154817 | -14.626099 | 0.007408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.578998209997724, -0.0054814250725386, -1.7171665038105597], [-0.6517214751910404, 4.5322053763608245, -1.7181766637008802], [-0.0222933974694837, -0.0241844032962339, 6.906103387851688]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.64740399520559, 0.000605154174733628, -1.7434857037805473], [-0.6551336760610613, 4.599227908577755, -1.7439278379230425], [-0.0539256232173673, -0.05974690385653689, 6.928728571787391]], "pbc": [true, true, true], "a... | 2.031903 | 2.154817 | [
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0.02212... | 1 | 1 | 0.78695 | 1.007765 | 0.766036 | 0.993535 | mattergen | mattergen_base |
mtgn_3345225_Sr1Li1Cd1Sn2 | Sr1 Li1 Cd1 Sn2 | Sr2 Li2 Cd2 Sn4 | I-4m2 | 119 | -0 | 2026-02-01 07:07:49 | 1,064 | 4.373862 | 4.554212 | 5.267922 | 0.180351 | 0.71371 | 0.894061 | 0.894061 | -14.231779 | 1.696899 | 1.828428 | 3.357396 | -14.785223 | 0.001166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.380924864838441, 0.00448065338222, -1.5568750417022363], [-0.5496026084285917, 4.347433251620165, -1.5574097460990193], [0.0220061652338299, 0.0289787742822193, 7.028521626759503]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.429365795962529, 0.0017396622132294232, -1.5726000583032913], [-0.5577893469271274, 4.397324182145339, -1.5712791988467916], [0.01232388359688546, 0.021058088944536136, 7.071610189008102]], "pbc": [true, true, true], ... | 2.294241 | 3.357396 | [
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0.01723... | 1 | 1 | 1.03552 | 1.654622 | 0.977166 | 1.618438 | mattergen | mattergen_base |
cd-251023-e96aafbfc13643819724a35cb5b51f4b | Rb1 Tl1 Te3 | Rb1 Tl1 Te3 | P1 | 1 | 0.007446 | 2026-02-01 06:25:39 | 1,064 | 2.943659 | 3.20042 | 2.532829 | 0.256761 | 0.66759 | 0.41083 | 0.66759 | -14.433008 | 0.913744 | 1.061501 | 0.552742 | -14.708717 | 0.045756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.116650227776282, -0.207912493771308, 1.9398581340980683], [0.4137766265215494, 6.187308641487924, 1.8765413732411016], [0.0531363664536931, 0.014313501988699, 5.819354859190561]], "pbc": [true, true, true], "a": 6.420... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.358591486371662,0.0,1.8365125812737115],[0.6342013153553568,6.319031783786011,1.8115144235103302],[0.0,0.0,5.63271647]],"pbc":[true,true,true],"a":6.6184940999999995,"b":6.604086499999999,"c":5.63271647,"alpha":74.07957515,"b... | 0.842662 | 1.061501 | [
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0.0159643318... | 1 | 1 | 0.709928 | 0.538462 | 0.768194 | 0.53162 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_1357394_Cs2Sn5Hg3 | Cs2 Sn5 Hg3 | Cs2 Sn5 Hg3 | P-4m2 | 115 | 0.003141 | 2026-02-01 06:40:50 | 1,064 | 3.56888 | 3.586801 | 4.320706 | 0.017921 | 0.733905 | 0.751826 | 0.751826 | -22.916413 | 2.533161 | 2.523934 | 1.013955 | -24.160887 | 0.006326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.176823821431694, 0.0001936829845503, 0.0009698856131628], [-0.0002295173610652, 5.179259674080149, 6.94036806838e-05], [-0.0017468831778953, -0.0007216353961627, 12.084119076614975]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.196908341469967, 0.00011679996332491272, 0.001471563034040117], [-0.0003080572456775141, 5.199153187143502, 0.0001295183614880908], [-0.0006795701963097105, -0.000584281067493355, 12.552294470912464]], "pbc": [true, t... | 2.023683 | 2.533161 | [
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cd-251126-4511513fc61646409d91a84d380c6c7d | Rb1 Hg1 Sb2 Te4 | Rb1 Hg1 Sb2 Te4 | P1 | 1 | 0.008609 | 2026-02-01 06:38:59 | 1,064 | 5.055638 | 3.896711 | 4.28181 | 1.158928 | 0.385099 | 0.773828 | 1.158928 | -23.941401 | 0.517956 | 3.137428 | 0.417487 | -24.158552 | 0.04688 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.362891248024777, 0.0027748934327925, 0.0256011813855904], [0.0005632473601974, 6.123421230657144, -0.036443167967542], [0.0434432314334815, -0.053291851653952, 10.801796509746195]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.406472018279072,0.0,0.007787699837868838],[-0.0033071138501021067,6.449088594690227,-0.0025581292806753577],[0.0,0.0,10.61669597]],"pbc":[true,true,true],"a":4.4064789,"b":6.44908995,"c":10.61669597,"alpha":90.02272723999998,... | 1.357624 | 3.137428 | [
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0.0559243145... | 1 | 1 | 1.244445 | 1.179219 | 1.194129 | 1.422901 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_6092069_ | Cs1 Tl1 In1 Sn2 | Cs2 Tl2 In2 Sn4 | Imm2 | 44 | 0.003348 | 2026-02-01 03:40:08 | 1,064 | 2.861766 | 4.05612 | 4.451088 | 1.194354 | 0.394968 | 1.589322 | 1.589322 | -13.949829 | 2.535095 | 2.998518 | 2.46779 | -14.62095 | 0.010553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.973465592198293, -0.003306480941961, -1.9220499542370428], [-0.7795617593175763, 4.9480410840736075, -2.006528894016889], [-0.1102936161432897, -0.0839746976202535, 7.095084843482016]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.114000710021765, -0.0005179528824393115, -1.97771077942911], [-0.7757923855716079, 4.939307043481994, -2.0052522065923917], [-0.11132400277310381, 0.0033647439124660245, 7.306011837247347]], "pbc": [true, true, true],... | 2.667134 | 2.998518 | [
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-0.... | 1 | 1 | 1.150303 | 1.906838 | 1.037197 | 1.882466 | mattergen | mattergen_base |
mtgn_1037513_Tl1Sb1Se2 | Tl1 Sb1 Se2 | Tl3 Sb3 Se6 | R-3m | 166 | -0.000025 | 2026-02-01 08:08:37 | 1,064 | 5.270284 | 5.12539 | 5.035722 | 0.144894 | 0.089669 | 0.234563 | 0.234563 | -14.821532 | 0.539534 | 0.397901 | 0.965035 | -14.870468 | 0.007383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048742338921748, -0.0044783693081987, 1.1018783274176323], [1.8773490079776387, 3.5873259696034894, 1.101535116018998], [0.0399479664962724, 0.0260865742298614, 7.854716319187531]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.065037766862301, -0.0024430012019916957, 1.1047406549266934], [1.8866177781508375, 3.6011032718723692, 1.1047861165623059], [-0.006065334067485686, -0.0008427938510770997, 8.04465589546482]], "pbc": [true, true, true]... | 0.634157 | 0.965035 | [
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0.036... | 1 | 1 | 1.304543 | 0.750005 | 1.29253 | 0.747725 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3240865_Na1Sr1As2 | Na1 Sr1 As2 | Na2 Sr2 As4 | Cm | 8 | 0.009731 | 2026-02-01 10:57:51 | 1,064 | 2.220889 | 3.385885 | 3.081801 | 1.164996 | 0.304084 | 0.860912 | 1.164996 | -14.779401 | 0.594177 | 0.73703 | 0.556233 | -15.049673 | 0.023898 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.012081526370585, -0.0040368534744058, -1.5445164247666598], [-0.2894790091811374, 4.544827005967004, -0.7413412668043988], [-0.0728858229099396, 0.2102489110807007, 5.853887366631388]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.144082428806607, 0.0011449165177717282, -1.5862805532440265], [-0.2134608807633214, 4.435975031588021, -0.5545991010051673], [-0.127045763043772, 0.4369012759969769, 5.878257073131104]], "pbc": [true, true, true], "a"... | 0.629147 | 0.73703 | [
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0.0561864902... | 1 | 1 | 0.638298 | 0.592118 | 0.720987 | 0.556706 | mattergen | mattergen_base |
cd-251023-cc3ae59330734c8d91118bc30537d84c | Rb1 As1 Se2 | Rb2 As2 Se4 | Cm | 8 | 0.008106 | 2026-02-01 09:00:29 | 1,064 | 3.028096 | 2.684727 | 2.685244 | 0.343369 | 0.000517 | 0.342853 | 0.343369 | -14.780866 | 0.829498 | 0.836994 | 0.154381 | -14.92144 | 0.019615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.703370531561889, -0.0002621983876423, -1.1105867307487152], [-0.1258112775056941, 5.408875063498913, -0.4265537982575496], [0.023589987522861, 0.0307730813985081, 6.809041408835546]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.812732906413122,0.0,-1.142192634860362],[-0.1349080056089237,5.471738997555873,-0.45798106831847846],[0.0,0.0,6.92160046]],"pbc":[true,true,true],"a":3.98014274,"b":5.4925289699999995,"c":6.92160046,"alpha":94.78302157000002,... | 0.606958 | 0.836994 | [
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0.01724... | 1 | 1 | 0.515786 | 0.262188 | 0.519049 | 0.255615 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4091186_RbTlInSn2 | Rb1 Tl1 In1 Sn2 | Rb2 Tl2 In2 Sn4 | I-4m2 | 119 | 0.003651 | 2026-02-01 05:05:43 | 1,064 | 3.732134 | 3.86133 | 5.395872 | 0.129196 | 1.534542 | 1.663738 | 1.663738 | -14.028754 | 2.060175 | 2.151085 | 2.123614 | -14.679792 | 0.001297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.96489510025604, -0.0140290942393808, -2.0310428245322676], [-0.850899317825121, 4.893086900160837, -2.0288529916843787], [-0.0104769149327971, -0.0161536986238902, 7.005884958253557]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.034221331181327, -4.055500548515598e-05, -2.069767190755284], [-0.8482159936718017, 4.964354411969518, -2.066124656372961], [-0.0008766508574634826, -0.002800072651991826, 7.163328173006176]], "pbc": [true, true, true... | 2.111625 | 2.151085 | [
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-0.00... | 1 | 1 | 0.840816 | 1.537063 | 0.854786 | 1.472421 | mattergen | mattergen_base |
mtgn_6036976_ | K1 Cd1 Sb2 Pb1 | K2 Cd2 Sb4 Pb2 | I-4m2 | 119 | 0.0088 | 2026-02-01 08:56:11 | 1,064 | 4.67077 | 4.69215 | 5.49055 | 0.02138 | 0.7984 | 0.81978 | 0.81978 | -14.515661 | 1.193561 | 1.19782 | 1.477848 | -14.919513 | 0.043852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.723850684629797, 0.015100579941709, -1.6261624807410808], [-0.5511387012748619, 4.70218115439031, -1.6330707463943657], [-0.002805560535279, -0.0176619246281742, 7.6521413411031105]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.658468794322433, 0.001857306308178199, -1.6039285958866552], [-0.5549765113133743, 4.62643674362224, -1.6064075558243216], [0.24828775087462227, 0.27348479152449207, 8.275175597602493]], "pbc": [true, true, true], "a"... | 1.289743 | 1.477848 | [
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-0.0249... | 1 | 1 | 1.539055 | 1.362194 | 1.663061 | 1.479574 | mattergen | mattergen_base |
mtgn_3352224_Sr1Mg2Sn2 | Sr1 Mg2 Sn2 | Sr2 Mg4 Sn4 | I4/mmm | 139 | -0.000037 | 2026-02-01 09:26:30 | 1,064 | 4.491394 | 4.641305 | 7.40993 | 0.14991 | 2.768625 | 2.918536 | 2.918536 | -14.389228 | 1.261635 | 1.402537 | 2.679938 | -14.980831 | 0.004262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.482475372268534, 0.0029580148236572, -1.594609663465561], [-0.5720678944496794, 4.444483062495742, -1.5988482044587315], [-0.020809239680434, -0.0174115540528821, 7.062085706156093]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.499506321475788, 0.004336964713491473, -1.5981347141923912], [-0.5727769060156327, 4.461760485813408, -1.6020768895753423], [0.006942257757390552, 0.01475510670889391, 7.155984254626806]], "pbc": [true, true, true], "... | 1.78137 | 2.679938 | [
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0.0397... | 1 | 1 | 0.827019 | 0.849846 | 0.775833 | 0.802622 | mattergen | mattergen_base |
mtgn_3540022_Rb1Na1Bi2Pb1 | Rb1 Na1 Bi2 Pb1 | Rb2 Na2 Bi4 Pb2 | I-4m2 | 119 | 0.00702 | 2026-02-01 09:29:13 | 1,064 | 4.392582 | 4.426007 | 4.883807 | 0.033425 | 0.4578 | 0.491225 | 0.491225 | -15.000208 | 1.696724 | 1.712232 | 1.988459 | -14.969594 | 0.005292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.987334985200784, -0.0037207368086492, -1.8052224389322598], [-0.649123235064889, 4.943901011540304, -1.8100397084062125], [-0.0720179771305807, -0.0784204185548148, 7.658085888143182]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.012984311210407, -0.0018644188185108865, -1.806075275194126], [-0.6503505167369461, 4.974090394396422, -1.8102015681486132], [0.04637093380186606, 0.057837330394722726, 7.990062088319983]], "pbc": [true, true, true], ... | 1.799138 | 1.988459 | [
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cd-251023-40d0f58dd18a4e57a3c18e1b5154fdff | K3 Rb1 Sn2 As2 | K3 Rb1 Sn2 As2 | Pm | 6 | 0.006869 | 2026-02-01 08:00:33 | 1,064 | 3.552883 | 2.42641 | 2.506401 | 1.126473 | 0.07999 | 1.046483 | 1.126473 | -23.647851 | 0.233838 | 0.695534 | 0.341386 | -24.165663 | 0.036513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.184947954345555, -0.0013345548800691, 0.0028504263211927], [-0.0066733928083231, 6.673888842951595, -1.232963584467374], [0.0030666534755219, 0.1807110977522171, 10.454142946706364]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.25003841167207,0.0,0.0015924228129940469],[-0.004161114768035499,6.863792097525012,-1.3463924706106765],[0.0,0.0,10.40326972]],"pbc":[true,true,true],"a":4.25003871,"b":6.9946002,"c":10.40326972,"alpha":101.09814922,"beta":89... | 0.423586 | 0.695534 | [
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0.013908915... | 1 | 1 | 1.173199 | 0.505861 | 1.147639 | 0.490672 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3179324_Na1Ga1I4 | Na1 Ga1 I4 | Na2 Ga2 I8 | I-4 | 82 | 0.001368 | 2026-02-01 10:40:03 | 1,064 | 2.10061 | 2.094054 | 2.086543 | 0.006556 | 0.007511 | 0.014066 | 0.014066 | -14.916034 | 0.007807 | 0.007808 | 0.007908 | -15.000383 | 0.041926 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.200406804987424, -0.0246336291718285, -3.414816392771132], [-1.859820304795975, 5.906760038694224, -3.3933933666787905], [-0.0644293915377486, -0.0658627607051651, 7.243995107472334]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.481888880766397, -0.02300836520281284, -3.5741100537394246], [-1.9452026098343924, 6.1869331381203905, -3.5582976784126825], [-0.010937111720661068, -0.0005379928635568358, 7.684215335549564]], "pbc": [true, true, tru... | 0.007841 | 0.007908 | [
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0.030... | 1 | 1 | 0.099849 | 0.002277 | 0.075329 | 0.002877 | mattergen | mattergen_base |
cd-251023-a8171b7920c343f49b14bd3502716f84 | Cd3 Te3 | Cd4 Te4 | F-43m | 216 | 0.000036 | 2026-02-01 08:19:41 | 1,064 | 2.966682 | 2.966452 | 2.837326 | 0.000231 | 0.129126 | 0.129357 | 0.129357 | -14.389191 | 0.141437 | 0.14155 | 0.123761 | -14.872597 | 0.000317 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.620265096895577, 0.000359147031494, 0.0005976925868941], [-2.3097984165157595, 4.001995038403465, -0.0013645492111999], [-0.001087511108432, 0.0035446484225274, 11.308998568130642]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.682745520905003,0.0,0.0010561170110316128],[-2.3413494631029708,4.059058069488938,-0.002880467541199539],[0.0,0.0,11.46028993]],"pbc":[true,true,true],"a":4.68274564,"b":4.68592339,"c":11.46028993,"alpha":90.03522008999998,"b... | 0.135583 | 0.14155 | [
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0.00663662... | 1 | 1 | 0.103283 | 0.271355 | 0.128397 | 0.298348 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_4011146_KCdSnBi2 | K1 Cd1 Sn1 Bi2 | K2 Cd2 Sn2 Bi4 | I-4m2 | 119 | 0.005734 | 2026-02-01 03:09:35 | 1,064 | 4.13402 | 4.169469 | 3.617276 | 0.03545 | 0.552194 | 0.516744 | 0.552194 | -14.158174 | 1.791513 | 1.793454 | 1.484211 | -14.574609 | 0.001296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.864852654872913, -0.0076310087369672, -1.5731055607853939], [-0.4949412199481237, 4.848833352474207, -1.5457598462880306], [-0.1666210794255017, -0.1855160203672596, 7.7275541692243985]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.643880513475218, -0.00733666232061908, -1.5058857172015734], [-0.47442423735788597, 4.631098012564112, -1.4855548596754786], [0.17790443135710002, 0.18031919966933493, 8.432846302406185]], "pbc": [true, true, true], "... | 1.689726 | 1.793454 | [
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mtgn_6141164_ | In2 Sb1 As1 | In6 Sb3 As3 | R3m | 160 | 0.004781 | 2026-02-01 08:07:33 | 1,064 | 5.046424 | 5.2153 | 4.586511 | 0.168875 | 0.628788 | 0.459913 | 0.628788 | -14.523167 | 1.069064 | 1.116714 | 0.851344 | -14.867506 | 0.000788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318544526196603, -0.0002023802570319, 1.3069224806193807], [1.9619592223671845, 3.8470253801206713, 1.3072532429251327], [-0.0062564537141422, -0.0033952057382019, 7.8166645312813126]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337184874316157, -0.00029726530128860995, 1.3126119400569967], [1.9704249105324119, 3.8640668564787757, 1.3126768593221445], [-0.012452052075698591, -0.0077326454649267245, 7.871071889257287]], "pbc": [true, true, tru... | 1.012374 | 1.116714 | [
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cd-251023-3dc3588fce5c41d5ae26965691491742 | K1 Rb3 As2 | K1 Rb3 As2 | Pm | 6 | 0.008269 | 2026-02-01 11:31:34 | 1,064 | 0.854691 | 2.10909 | 2.061373 | 1.254399 | 0.047717 | 1.206682 | 1.254399 | -14.650354 | 1.46673 | 1.150591 | 1.217562 | -15.041241 | 0.041468 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.78628879080858, -8.83021859867e-05, -0.014812588049416], [0.0066254209360783, 6.242669277781918, -5.822808164459274], [0.0097975821859725, 0.1481777408972707, 9.843295472412414]], "pbc": [true, true, true], "a": 4.786... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.85523174958482,0.0,-0.019848405016818137],[0.012448681356944045,6.3848280968464035,-6.024309416331613],[0.0,0.0,10.01889592]],"pbc":[true,true,true],"a":4.85527232,"b":8.77829646,"c":10.01889592,"alpha":133.33581789,"beta":90... | 1.278294 | 1.46673 | [
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cd-251124-dfcc8ce404b2404990a86211af30d2e8 | Hg2 Sb5 Te1 | Hg2 Sb5 Te1 | Pm | 6 | 0.006129 | 2026-02-01 09:25:56 | 1,064 | 3.965855 | 4.401845 | 2.277689 | 0.435989 | 2.124155 | 1.688166 | 2.124155 | -23.919287 | 6.684939 | 6.236749 | 8.975565 | -24.190334 | 0.027361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.330410954941485, -0.0060254100894476, 0.0048884621132975], [0.0079328359766988, 4.445532772889169, 0.0731604137872783], [-0.0092010100047495, -0.0788775792356118, 12.231790435873842]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.382623519331494,0.0,0.008353280159358769],[0.014392857623383154,4.557386873249133,0.10379092429139751],[0.0,0.0,12.53295599]],"pbc":[true,true,true],"a":4.38263148,"b":4.55859132,"c":12.53295599,"alpha":88.69536543000001,"bet... | 7.299084 | 8.975565 | [
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0.04312245... | 1 | 1 | 2.046726 | 5.166641 | 2.172134 | 5.706507 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-1480af3fe7e14bbeb590bac421dab87d | Cs1 Rb1 Te3 | Cs2 Rb2 Te6 | Imm2 | 44 | 0.001455 | 2026-02-01 06:48:14 | 1,064 | 5.204431 | 3.601031 | 3.391106 | 1.6034 | 0.209925 | 1.813325 | 1.813325 | -14.906832 | 0.382491 | 0.124603 | 0.137477 | -14.780294 | 0.011782 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.202195110265885, 0.0042959927001668, 1.4085589377463659], [1.528867064974286, 6.8027658651395715, 2.3792736566762183], [-0.125769345006512, -0.1394721519336307, 7.371899508104778]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.425505373758693,0.0,1.4838526097835396],[1.593812097701136,6.733161244487683,2.533533250560684],[0.0,0.0,7.37090539]],"pbc":[true,true,true],"a":4.6676457,"b":7.36847936,"c":7.37090539,"alpha":69.88936895,"beta":71.46392266,"... | 0.214857 | 0.382491 | [
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0.00105... | 1 | 1 | 1.561637 | 0.42744 | 1.664045 | 0.433504 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3059141_Cs1As1Pb1I6 | Cs1 As1 Pb1 I6 | Cs2 As2 Pb2 I12 | C2/m | 12 | 0.003088 | 2026-02-01 09:11:55 | 1,064 | 3.071562 | 2.820321 | 2.798803 | 0.25124 | 0.021519 | 0.272759 | 0.272759 | -23.988296 | 0.044619 | 0.034819 | 0.033103 | -24.18531 | 0.028296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.475811943399145, 0.1483678160746747, -1.7629343308330814], [-2.207922462123879, 7.059306509758043, -1.4290146242755004], [0.0278014651239264, 0.2354279963809414, 7.541601324481805]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.6776133690412465, 0.20026875321148946, -1.7644355672991294], [-2.2325375414091626, 7.330412482315738, -1.4705238230090543], [0.09169338053058958, 0.2739532328215855, 7.808014154007993]], "pbc": [true, true, true], "a"... | 0.037514 | 0.044619 | [
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0.047613888... | 1 | 1 | 0.066036 | 0.008215 | 0.032311 | 0.01076 | mattergen | mattergen_base |
mtgn_3458556_Ba1Li1Sn2Hg1 | Ba1 Li1 Sn2 Hg1 | Ba2 Li2 Sn4 Hg2 | I-4m2 | 119 | -0.00002 | 2026-02-01 02:51:11 | 1,064 | 3.850125 | 3.705021 | 3.711852 | 0.145104 | 0.006831 | 0.138273 | 0.145104 | -14.081645 | 2.177994 | 2.354481 | 3.760724 | -14.56673 | 0.00123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5153303606965745, 0.0132059579170484, -1.6720113799170475], [-0.6025055360031534, 4.474258157309294, -1.6697930492855515], [0.0117876850972709, 0.0119565273461466, 7.0099388801451745]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.612045756675689, 0.0009224267620247973, -1.7013692027027945], [-0.627998236221954, 4.5679359456167825, -1.6994932644517486], [-0.029190336287181113, -0.03562485622544141, 7.021399497532851]], "pbc": [true, true, true]... | 2.7644 | 3.760724 | [
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0.0431... | 1 | 1 | 0.826506 | 1.509325 | 0.771501 | 1.490491 | mattergen | mattergen_base |
mtgn_6103587_ | Ba2 Sb1 I1 | Ba6 Sb3 I3 | R-3m | 166 | 0.00002 | 2026-02-01 11:34:13 | 1,064 | 3.079369 | 3.109468 | 2.981212 | 0.030098 | 0.128256 | 0.098157 | 0.128256 | -15.081208 | 0.351306 | 0.406066 | 0.144656 | -15.084332 | 0.002157 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.850726871461583, -0.0004400012105847, 1.4457871144963708], [2.209129748995449, 4.317688786256126, 1.447043952480132], [0.0288018745808527, 0.0145336979526593, 8.764852721313224]], "pbc": [true, true, true], "a": 5.061... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.717776281374245, 0.00012970770253291396, 1.4053212724683597], [2.1488259160670165, 4.1993204634750425, 1.4073859958704313], [-0.22976198388323257, -0.14225903438908938, 9.385028890399179]], "pbc": [true, true, true], ... | 0.300676 | 0.406066 | [
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0.0001... | 1 | 1 | 0.377636 | 0.664552 | 0.375522 | 0.680109 | mattergen | mattergen_base |
mtgn_2937276_Rb1Ag1Hg1I4 | Rb1 Ag1 Hg1 I4 | Rb2 Ag2 Hg2 I8 | I222 | 23 | 0.000919 | 2026-02-01 04:48:56 | 1,064 | 2.314925 | 2.445804 | 2.346021 | 0.130879 | 0.099783 | 0.031096 | 0.130879 | -14.390591 | 0.016696 | 0.021404 | 0.017732 | -14.672573 | 0.01838 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.010268321829308, 0.0738193233337563, -1.9627732831277604], [-4.236600356362104, 5.662252831411095, -1.7242221429682827], [0.0096323808183961, -0.0514957369670684, 7.281718022871839]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.222433991296457, 0.059902966690058596, -2.0265080795029236], [-4.374543713391839, 5.8354135559710905, -1.7683301085252765], [0.0030075472125967325, -0.05055541227394379, 7.493379640198715]], "pbc": [true, true, true],... | 0.018611 | 0.021404 | [
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0.04762841... | [
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0.0503289... | 1 | 1 | 0.075978 | 0.092237 | 0.064022 | 0.093605 | mattergen | mattergen_base |
mtgn_993588_K3Hg2Se4 | K3 Hg2 Se4 | K6 Hg4 Se8 | C2/m | 12 | 0.00512 | 2026-02-01 09:02:19 | 1,064 | 3.029871 | 2.951818 | 3.314067 | 0.078053 | 0.362249 | 0.284196 | 0.362249 | -23.542936 | 0.360857 | 0.896397 | 1.075657 | -24.176189 | 0.048083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.409671277766572, 0.006432511881356, -0.0045179518939357], [2.19216265416602, 7.843385107678151, -1.0339540053584624], [0.0096963795052109, -0.2804694317198222, 7.943308538995563]], "pbc": [true, true, true], "a": 4.40... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.441306940320137, 0.006460202872874882, -0.004419618213859381], [2.2077646805544187, 8.071335786401882, -0.9182232123131518], [0.009717616097493036, -0.1774950730001069, 7.895137828152251]], "pbc": [true, true, true], ... | 0.777637 | 1.075657 | [
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0.0... | 1 | 1 | 0.849913 | 0.143947 | 0.788771 | 0.143249 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3298487_Ga1P1Se4 | Ga1 P1 Se4 | Ga2 P2 Se8 | I-42m | 121 | -0.000708 | 2026-02-01 04:16:26 | 1,064 | 3.29824 | 3.25095 | 3.227549 | 0.04729 | 0.023401 | 0.070691 | 0.070691 | -23.680126 | 0.239552 | 0.203894 | 0.067621 | -24.136709 | 0.054289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8501414266552105, 0.0093617491984864, -1.879477649560301], [-0.7258253611422395, 4.7046392944145765, -1.8501365045448799], [-0.1343251295410358, -0.1084599135751142, 6.749209973354058]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819217943787384, 0.0063866430776650124, -1.8749637666985144], [-0.7371456855171377, 4.7612955643726504, -1.8788918369950318], [0.11195381354276221, 0.13396363861155888, 7.4188145898141]], "pbc": [true, true, true], "a... | 0.170356 | 0.239552 | [
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0.0092886... | 1 | 1 | 0.203849 | 0.166717 | 0.266531 | 0.196266 | mattergen | mattergen_base |
mtgn_571167_Hg2Se4 | Hg2 Se4 | Hg2 Se4 | P-42_1m | 113 | 0.005682 | 2026-02-01 09:34:59 | 1,064 | 3.745675 | 4.277047 | 4.286758 | 0.531371 | 0.009711 | 0.541083 | 0.541083 | -14.678695 | 0.91874 | 0.6026 | 0.603568 | -14.984136 | 0.040708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.703777437488063, 0.0024414424575746, -0.0004475004142351], [-0.0012818745219341, 5.826289520455305, 0.0074413929587352], [0.003644346828653, -0.0117160239006368, 5.830099293828329]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.50494800885782, 0.008357241735967082, 8.812690607060879e-05], [0.005207297130474979, 5.734672763958447, 0.009689938033054388], [0.004099638566142397, -0.009166640185287175, 5.738729303914018]], "pbc": [true, true, tru... | 0.708303 | 0.91874 | [
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0.03417... | 1 | 1 | 0.361038 | 0.50954 | 0.97639 | 0.583158 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_991259_Be1Zn1Se2 | Be1 Zn1 Se2 | Be1 Zn1 Se2 | P-4m2 | 115 | 0.006784 | 2026-02-01 08:18:38 | 1,064 | 2.722505 | 2.722542 | 2.719651 | 0.000037 | 0.002891 | 0.002854 | 0.002891 | -14.750149 | 0.01157 | 0.01157 | 0.010075 | -14.887373 | 0.002149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8033703770567144, 0.0001258276497962, 0.0019776648261905], [-0.0001364515291183, 3.803451301933693, -0.0004236322383784], [-0.0026554902074239, 0.0004087575345445, 5.461688629409053]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.827343176312753, 0.0001399319288889512, 0.0017253780518715794], [-0.0001247094403973251, 3.8293054868231744, 0.000651626587193003], [-0.0030932353578056434, 0.0019706874828325474, 5.562124573070686]], "pbc": [true, tr... | 0.011072 | 0.01157 | [
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0.0265920... | 1 | 1 | 0.03381 | 0.062176 | 0.028995 | 0.075384 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6107141_ | Ba1 In1 Sn2 Hg1 | Ba2 In2 Sn4 Hg2 | I4mm | 107 | -0.000525 | 2026-02-01 07:51:50 | 1,064 | 4.39844 | 4.514075 | 5.257231 | 0.115635 | 0.743156 | 0.858791 | 0.858791 | -14.176598 | 2.54713 | 2.581448 | 2.357876 | -14.847109 | 0.003007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.722035694668968, -0.0057841158109834, -1.8117455426720626], [-0.7042306740435135, 4.6747886174814335, -1.8136959924920724], [-0.0479953037429655, -0.0583262195134187, 6.922280552231496]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7904809410484885, 0.00046284444290890087, -1.840349181151927], [-0.7082021279064286, 4.742229393597696, -1.8424156644618108], [-0.05477335045018369, -0.06633291042028161, 7.015929337460359]], "pbc": [true, true, true]... | 2.495485 | 2.581448 | [
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0.0384772... | 1 | 1 | 0.65018 | 2.042586 | 0.65991 | 2.051807 | mattergen | mattergen_base |
mtgn_6236950_ | Rb1 In2 Sn1 Pb1 | Rb2 In4 Sn2 Pb2 | I-4m2 | 119 | 0.002891 | 2026-02-01 06:07:51 | 1,064 | 3.576705 | 3.604913 | 4.594712 | 0.028208 | 0.989799 | 1.018007 | 1.018007 | -14.104512 | 1.231105 | 1.311793 | 1.152814 | -14.757748 | 0.001875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878874927411099, -0.0010940585112545, -1.8774475060064622], [-0.708042658996647, 4.835101227878052, -1.8716977400595072], [-0.0650460016319526, -0.0888939694861948, 7.137882360134665]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.920603594348632, -0.0056712137431184926, -1.8904591541197568], [-0.7186086905310413, 4.87391698435123, -1.8846258809601368], [-0.04920284115776855, -0.07067098354893704, 7.229749692222343]], "pbc": [true, true, true],... | 1.231904 | 1.311793 | [
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cd-251023-f092ff1435cc4e5bbdda4793707a0c0e | Li1 Be1 Ga1 Se3 | Li2 Be2 Ga2 Se6 | Cm | 8 | 0.005332 | 2026-02-01 08:51:30 | 1,064 | 2.679703 | 2.687668 | 2.687947 | 0.007966 | 0.000279 | 0.008244 | 0.008244 | -24.135861 | 0.014423 | 0.012725 | 0.012612 | -24.185005 | 0.008096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.680862127957358, -0.0031020576234142, -1.0907834346503358], [-0.674335294334676, 5.026987682670591, -2.313699677127367], [-0.008104109453266, -7.31283878263e-05, 6.721831831419266]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7162396577165526,0.0,-1.1033215591660765],[-0.6795720174274478,5.07993486010386,-2.350570758157829],[0.0,0.0,6.82672298]],"pbc":[true,true,true],"a":3.87656493,"b":5.63850505,"c":6.82672298,"alpha":114.63766180000002,"beta":1... | 0.013253 | 0.014423 | [
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0.01567... | 1 | 1 | 0.058817 | 0.011943 | 0.074224 | 0.021505 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-25039d279e424314bb43ab01f47c17fc | K1 Li1 Mg1 O2 | K1 Li1 Mg1 O2 | P-4m2 | 115 | 0.00141 | 2026-02-01 08:18:28 | 1,064 | 1.702911 | 1.702735 | 1.733525 | 0.000176 | 0.03079 | 0.030614 | 0.03079 | -24.161847 | 0.002731 | 0.002731 | 0.003 | -24.180164 | 0.002467 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.58705613835795, 2.83924554244e-05, -0.0442424677853946], [0.0005127517837828, 3.588285699705861, 0.0231782522062373], [0.0020397341848035, 2.7667702121e-05, 5.802941044928889]], "pbc": [true, true, true], "a": 3.58732... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6135140295284174,0.0,-0.045480333654788666],[0.0004792897067364221,3.618096573842659,0.02314121209358751],[0.0,0.0,5.79918012]],"pbc":[true,true,true],"a":3.61380023,"b":3.61817061,"c":5.79918012,"alpha":89.63354331,"beta":90... | 0.00282 | 0.003 | [
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-0... | 0 | 0 | 0.009679 | -0.028069 | 0.004679 | -0.037653 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3433693_Tl1Cd1Sn3 | Tl1 Cd1 Sn3 | Tl2 Cd2 Sn6 | I4mm | 107 | 0.008587 | 2026-02-01 09:32:28 | 1,064 | 4.657255 | 4.757735 | 5.181539 | 0.10048 | 0.423803 | 0.524284 | 0.524284 | -14.228354 | 1.991463 | 1.952011 | 1.802177 | -14.982529 | 0.033578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.696438627354406, -0.0183276741723151, -1.7790638928017748], [-0.7064755386495686, 4.644039138792107, -1.7763531575998204], [-0.0022415514991011, -0.0060865707873964, 6.998661356789762]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.614143662610551, 0.002812270245670954, -1.761188152032908], [-0.6729959218998993, 4.5677427556587595, -1.7572099009546138], [0.13857963163808662, 0.15886348233325967, 7.2980394522787995]], "pbc": [true, true, true], "... | 1.915217 | 1.991463 | [
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0.0320... | 1 | 1 | 0.574624 | 4.119879 | 0.564556 | 4.142971 | mattergen | mattergen_base |
mtgn_581978_Hg3Te2Se2 | Hg3 Te2 Se2 | Hg6 Te4 Se4 | C2 | 5 | 0.009413 | 2026-02-01 07:22:13 | 1,064 | 4.026508 | 4.013509 | 4.588262 | 0.013 | 0.574754 | 0.561754 | 0.574754 | -14.351191 | 0.688164 | 0.357144 | 0.578836 | -14.784321 | 0.051604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.885307087240853, -0.007933255340854, -3.269963433387965], [-0.6484783918532371, 5.107622317017017, -1.1702169846900508], [0.0048465924924933, 0.1504627414205841, 6.941739690196702]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.816282972265171, -0.003223124522739664, -3.229070414427938], [-0.7641073735006256, 5.131037039839214, -1.3850130344804044], [0.3807744800058699, 0.03500404188094335, 7.532011984079832]], "pbc": [true, true, true], "a"... | 0.541381 | 0.688164 | [
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0.056... | [
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0.0587... | 1 | 1 | 0.472105 | 0.788064 | 0.563992 | 0.986175 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3392595_Cs1Li1Zn1Te2 | Cs1 Li1 Zn1 Te2 | Cs2 Li2 Zn2 Te4 | I-4m2 | 119 | 0.000002 | 2026-02-01 06:32:29 | 1,064 | 2.806016 | 2.804535 | 2.695892 | 0.00148 | 0.108643 | 0.110124 | 0.110124 | -14.594758 | 0.036386 | 0.036316 | 0.028877 | -14.765017 | 0.002105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.328415453355444, 0.000600489146248, -1.1916006435551787], [-0.3286832147187394, 4.316134251617461, -1.191110646247905], [-0.0088085852308239, -0.0132888508155623, 8.42387731587876]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347932461013606, 0.0006271289646795645, -1.1970916482053513], [-0.3300385029408616, 4.33461444111437, -1.1962263644329316], [0.03747268713301555, 0.03733931207617247, 8.630972846859807]], "pbc": [true, true, true], "a... | 0.03386 | 0.036386 | [
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mtgn_3517071_Cs1Li1Ga1Bi2 | Cs1 Li1 Ga1 Bi2 | Cs2 Li2 Ga2 Bi4 | I-4m2 | 119 | 0.001112 | 2026-02-01 11:24:55 | 1,064 | 3.791255 | 3.769416 | 3.810287 | 0.02184 | 0.040872 | 0.019032 | 0.040872 | -14.959375 | 1.39736 | 1.399355 | 1.128445 | -15.074365 | 0.001527 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.230426956967212, -0.0014696917119162, -1.0351526231452883], [-0.2539429224231814, 4.224842102890326, -1.034953649661535], [0.0217589027034896, 0.020189284053852, 9.234762304464386]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110948125403147, -0.00056325998060434, -1.0066428786742936], [-0.24584083122288017, 4.104975694201882, -1.0061770062646849], [0.22882201506935632, 0.24050387500440942, 9.828223545400988]], "pbc": [true, true, true], "... | 1.308387 | 1.399355 | [
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cd-251119-9f0655c47417453e99175c89ee3afef2 | Zn1 Hg2 Se3 | Zn2 Hg4 Se6 | Imm2 | 44 | 0.0016 | 2026-02-01 02:12:55 | 1,064 | 3.706862 | 3.835762 | 3.746701 | 0.1289 | 0.089061 | 0.039839 | 0.1289 | -14.074715 | 1.089048 | 0.572859 | 0.222182 | -14.505772 | 0.001946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.210547029239697, -4.66073506947e-05, 0.0006989854907663], [-2.1046484331948685, 6.350638153456477, -3.014894426786155], [-0.0024180309624315, 0.000842909844923, 6.040736036385621]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.282853904652681,0.0,0.0024229084500379727],[-2.1419471312516616,6.456882419675849,-3.05532927230499],[0.0,0.0,6.11823157]],"pbc":[true,true,true],"a":4.28285459,"b":7.45749992,"c":6.11823157,"alpha":114.18591954,"beta":89.967... | 0.62803 | 1.089048 | [
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0.03629... | 1 | 1 | 0.134678 | 0.378196 | 0.166143 | 0.473529 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-18752beed2eb4b86b4e69b1fab71b8b2 | Rb1 Sb1 Se2 | Rb3 Sb3 Se6 | R-3m | 166 | 0.007598 | 2026-02-01 06:40:07 | 1,064 | 4.156507 | 4.088247 | 3.414673 | 0.06826 | 0.673574 | 0.741834 | 0.741834 | -14.758676 | 0.127475 | 0.127536 | 0.142459 | -14.768031 | 0.021555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.230024842249039, -0.0038647678746803, 0.0009357718158645], [-2.1121966890800827, 3.497020025151119, -1.0975561794147686], [0.0004726445639717, 0.0668736310400083, 8.365614945486072]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.287590918136813,0.0,0.0006668854951967115],[-2.137595921934567,3.5856058707203418,-1.118948047809507],[0.0,0.0,8.31027628]],"pbc":[true,true,true],"a":4.28759097,"b":4.32179714,"c":8.31027628,"alpha":105.00527926000001,"beta"... | 0.13249 | 0.142459 | [
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0.026378... | 1 | 1 | 0.818871 | 0.361554 | 0.800654 | 0.367784 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6207423_ | K2 Cd2 Sb2 | K2 Cd2 Sb2 | P4/nmm | 129 | -0.000006 | 2026-02-01 04:45:36 | 1,064 | 4.547817 | 4.547713 | 3.412995 | 0.000104 | 1.134718 | 1.134822 | 1.134822 | -14.286236 | 0.499437 | 0.499493 | 0.571258 | -14.669518 | 0.008553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.826966943947767, 0.0003837053623397, 0.0013073474630326], [-0.001048521682179, 4.826370046259015, 0.0003054146273251], [0.0007990076907056, -0.0013509067015598, 8.279467199876853]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.942910847024352, 0.0007527153274910245, 0.0004645930247555234], [-0.0007141257068075625, 4.944159093083546, 0.0007374784904941706], [-0.0006968521978661116, -0.0007011451984517089, 8.156588452559625]], "pbc": [true, t... | 0.523396 | 0.571258 | [
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cd-251023-20f5c6f9bce24bea979773ad6f36b011 | K2 Rb2 Sn2 As2 | K2 Rb2 Sn2 As2 | Pm | 6 | 0.0035 | 2026-02-01 10:55:40 | 1,064 | 3.651276 | 2.679508 | 2.700806 | 0.971768 | 0.021298 | 0.95047 | 0.971768 | -23.707342 | 0.22829 | 0.552508 | 0.553131 | -24.199055 | 0.009605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.21338312252495, 0.0016340171746301, 0.0011412979297688], [-0.0023362763640863, 6.754380861792267, -1.7203930685914162], [5.5248880408e-06, 0.1859324034358418, 10.50388693643265]], "pbc": [true, true, true], "a": 4.213... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.227011939615618,0.0,0.0011275429799562147],[-0.004922033627429727,6.815530618905028,-1.8327799287803759],[0.0,0.0,10.45612635]],"pbc":[true,true,true],"a":4.22701209,"b":7.057659959999999,"c":10.45612635,"alpha":105.051468680... | 0.444643 | 0.553131 | [
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0.00710... | 1 | 1 | 0.944697 | 0.449987 | 0.936715 | 0.450642 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-02f8a696c0b94675a313e40bf0715617 | Rb3 As2 Se2 | Rb3 As2 Se2 | P2/m | 10 | 0.005879 | 2026-02-01 07:15:39 | 1,064 | 1.892458 | 2.516944 | 3.29187 | 0.624486 | 0.774926 | 1.399412 | 1.399412 | -23.830966 | 0.04687 | 0.153639 | 0.547546 | -24.164633 | 0.017889 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.838692469339973, 0.0047843204237621, 0.0046955192460855], [0.0033718089489999, 7.281923388846152, -2.888308675506058], [-0.0020693099176295, 0.1630372256814153, 7.95414885720417]], "pbc": [true, true, true], "a": 4.83... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.795110058512097,0.0,0.006217947623228025],[-0.004652124547201669,7.435903591443667,-3.1268696976595947],[0.0,0.0,8.2012173]],"pbc":[true,true,true],"a":4.79511409,"b":8.06659767,"c":8.2012173,"alpha":112.80722251999998,"beta"... | 0.249352 | 0.547546 | [
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mtgn_3687550_Li2I4 | Li2 I4 | Li4 I8 | Cmcm | 63 | 0.009762 | 2026-02-01 02:22:05 | 1,064 | 1.912157 | 0.836469 | 2.00241 | 1.075688 | 1.16594 | 0.090253 | 1.16594 | -14.363022 | 0.095102 | 6.708135 | 0.062 | -14.519323 | 0.063941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.405731194139118, 0.0070085271250316, -1.0529990598312053], [-0.0186291462316643, 5.52391844528741, -0.0411452274796292], [-0.2606348439086324, 0.0824540225424194, 8.698258838945575]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.632532238933771, 0.006931207757189459, -1.1061652932826045], [-0.02414024419914081, 5.499735025278733, -0.06205622574473919], [0.08759073907398178, 0.0720418760528146, 10.649727575966569]], "pbc": [true, true, true], ... | 2.288413 | 6.708135 | [
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0.06050... | 1 | 1 | 0.126327 | -0.033392 | 0.087893 | -0.044709 | mattergen | mattergen_base |
mtgn_2849361_K2Cd4Sn2 | K2 Cd4 Sn2 | K4 Cd8 Sn4 | Cmcm | 63 | 0.001001 | 2026-02-01 10:10:31 | 1,064 | 3.653251 | 5.900526 | 5.279787 | 2.247275 | 0.620739 | 1.626536 | 2.247275 | -13.792118 | 2.885471 | 2.118209 | 2.098607 | -15.004271 | 0.017775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.005718008716128, -0.0033174372981484, -0.0011891594499352], [2.4997614504121137, 5.918072867501721, -0.0003800622941934], [0.0020957312063904, -0.0003469718620659, 7.669540112655313]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.264591127496019, 0.0002583214640678763, -0.0013357394453560303], [2.6331689680517263, 5.82049615725934, -9.965765408759782e-05], [0.002020048363150278, 0.00011749345473336765, 7.848771147569585]], "pbc": [true, true, ... | 2.367429 | 2.885471 | [
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-0.037... | 1 | 1 | 2.530655 | 1.648948 | 2.244569 | 1.583152 | mattergen | mattergen_base |
mtgn_742129_Rb3Hg3Sb2 | Rb3 Hg3 Sb2 | Rb6 Hg6 Sb4 | C2/m | 12 | 0.005793 | 2026-02-01 02:58:37 | 1,064 | 3.020871 | 2.197609 | 3.126571 | 0.823262 | 0.928961 | 0.105699 | 0.928961 | -13.458823 | 0.808062 | 1.117715 | 0.880933 | -14.523066 | 0.01405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.719742168835217, 0.4305744793127242, 2.3169686662207156], [3.1451187932615237, 5.946196540865361, 2.328052341996768], [-0.3260756872357468, -0.2282282761246813, 8.244215199036859]], "pbc": [true, true, true], "a": 7.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5992410358607305, 0.369969713047712, 2.516831967153094], [3.0404288068787997, 5.863193895739265, 2.5285519727489674], [-0.1918728157513949, -0.14096344506620942, 8.564258386744035]], "pbc": [true, true, true], "a": 7.... | 0.93557 | 1.117715 | [
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-0.0... | 1 | 1 | 2.787246 | 1.187251 | 2.78692 | 1.19027 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_6066299_ | Ba1 Mg1 In2 Sn1 | Ba2 Mg2 In4 Sn2 | Imm2 | 44 | 0.003392 | 2026-02-01 09:02:03 | 1,064 | 3.98479 | 3.970554 | 4.003828 | 0.014237 | 0.033274 | 0.019037 | 0.033274 | -14.210422 | 3.465841 | 3.417747 | 3.740058 | -14.930072 | 0.008481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.72131360873473, -0.0024401394849793, -1.7074222241985717], [-0.6198597053937289, 4.585728565331234, -1.7003060459302237], [-0.1248418659036769, -0.0712486415343809, 7.029511812897938]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.646832522545953, 0.0011217254573206298, -1.6799331345670994], [-0.624442885689369, 4.6536897258945435, -1.7221686969806045], [-0.04113058804559195, -0.05210655584496881, 7.143691910485172]], "pbc": [true, true, true],... | 3.541216 | 3.740058 | [
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mtgn_3397092_Tl1Sn1Bi1Te4 | Tl1 Sn1 Bi1 Te4 | Tl2 Sn2 Bi2 Te8 | Cm | 8 | 0.007596 | 2026-02-01 08:33:25 | 1,064 | 4.416553 | 4.693889 | 2.764911 | 0.277336 | 1.928978 | 1.651642 | 1.928978 | -23.654629 | 4.230607 | 4.264843 | 4.432114 | -24.170164 | 0.029965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.41664643357677, 0.0119348885426812, 0.6715899393279668], [2.16222294746731, 3.85152705145068, 0.671082204037028], [-0.0584923074985272, -0.0312262460565729, 13.481830317685988]], "pbc": [true, true, true], "a": 4.4674... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.480816890656289, -0.0009956746914509425, 0.7271080216262557], [2.182215413925656, 3.9138046912995113, 0.7263198560185238], [0.0943613666778057, 0.057454190265139135, 13.587036259308086]], "pbc": [true, true, true], "a... | 4.309188 | 4.432114 | [
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0.0886... | 1 | 1 | 1.404486 | 1.535443 | 1.42034 | 1.613275 | mattergen | mattergen_base |
mtgn_994163_Ag1Sb1Se2 | Ag1 Sb1 Se2 | Ag3 Sb3 Se6 | R-3m | 166 | 0.005606 | 2026-02-01 03:35:55 | 1,064 | 6.956708 | 6.948142 | 6.146794 | 0.008565 | 0.801348 | 0.809914 | 0.809914 | -14.574405 | 1.841489 | 1.952968 | 1.041047 | -14.613186 | 0.003879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9056681424710447, -0.0024826422993153, 1.1889372474634854], [1.7722867345600533, 3.480985460736922, 1.1880102138119788], [0.0234418376579407, 0.0151269103401694, 6.933134968837308]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.935239727779733, -0.00020039917687033056, 1.197548357956126], [1.787936899333067, 3.505238318919733, 1.1960186285367616], [0.0015761533536658564, 0.0005746899624481975, 7.055761277529414]], "pbc": [true, true, true], ... | 1.611835 | 1.952968 | [
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0.051434281... | 1 | 1 | 0.912301 | 0.717762 | 0.943624 | 0.739482 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3180701_Rb2Zn2Sb2 | Rb2 Zn2 Sb2 | Rb2 Zn2 Sb2 | P6_3/mmc | 194 | 0.000001 | 2026-02-01 10:11:55 | 1,064 | 1.427734 | 1.427438 | 2.469442 | 0.000296 | 1.042005 | 1.041709 | 1.042005 | -14.713112 | 1.575539 | 1.574604 | 0.021118 | -15.00598 | 0.000349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.575264913625025, -0.0012243104946493, -0.0013388343069201], [-2.2861846564610655, 3.962521535930547, 0.001172723813777], [-0.0008967923694086, 0.0022791214066169, 11.343336090115596]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6022227079157725, -0.0018654733401869317, -0.0007299710937708445], [-2.3002039729432533, 3.986883342241458, 0.00015158371856329418], [0.000650481729050072, 0.00021654281930126563, 11.485608350389043]], "pbc": [true, t... | 1.057087 | 1.575539 | [
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-0... | 1 | 1 | 0.650119 | 0.229362 | 0.633724 | 0.216647 | mattergen | mattergen_base |
mtgn_6108903_ | Al1 Tl1 Hg2 Se4 | Al2 Tl2 Hg4 Se8 | I222 | 23 | 0.00561 | 2026-02-01 03:18:11 | 1,064 | 2.901055 | 2.954846 | 2.865713 | 0.053791 | 0.089132 | 0.035342 | 0.089132 | -23.972544 | 0.024905 | 0.026702 | 0.024776 | -24.127855 | 0.033836 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.620372251169091, -0.1197580670710013, -2.16835373719133], [-4.2252115826127605, 5.411756794021897, -1.1876751758250392], [0.0791305596914699, 0.1282980574951507, 6.961845146750365]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.635955947124665, 0.11156019073591442, -2.0347486233800636], [-4.154419924434176, 5.371565886475512, -1.4430301703185273], [0.21045455048015005, -0.1042167255336311, 6.932200137344602]], "pbc": [true, true, true], "a":... | 0.025461 | 0.026702 | [
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0.03... | 1 | 1 | 0.130706 | 0.081914 | 0.138034 | 0.102902 | mattergen | mattergen_base |
mtgn_6068855_ | K1 Na1 Cd2 Sb2 | K1 Na1 Cd2 Sb2 | P-3m1 | 164 | 0.001485 | 2026-02-01 03:40:24 | 1,064 | 3.322186 | 3.32451 | 3.543052 | 0.002324 | 0.218542 | 0.220866 | 0.220866 | -14.246824 | 0.930547 | 0.92367 | 0.133106 | -14.612783 | 0.027736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.846847775219745, 0.0005027169108077, 0.0004045053815309], [-2.423514845701808, 4.196885247147751, -0.0005950189567488], [-0.0011129976225404, 0.0024534462887797, 8.790010475048241]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0572689984977375, 0.0005096728612549388, 0.00017869458330894592], [-2.528742381186156, 4.379741750509736, -0.0007898261504919738], [-0.0016550855526365465, 0.0018502952769202743, 8.392490515778839]], "pbc": [true, tru... | 0.662441 | 0.930547 | [
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mtgn_3597035_Rb3Ga1Sn2 | Rb3 Ga1 Sn2 | Rb3 Ga1 Sn2 | P-1 | 2 | 0.004768 | 2026-02-01 09:34:13 | 1,064 | 3.97043 | 2.919879 | 2.813792 | 1.05055 | 0.106087 | 1.156637 | 1.156637 | -13.898131 | 3.909413 | 1.152257 | 2.095215 | -14.938665 | 0.039338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.420972738121998, 0.0475402598399547, 0.0448937699012131], [-2.1273793267512673, 6.879096147069414, -0.0052582968076337], [0.1016340231460048, 0.2426735583509012, 8.828001338317806]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5816361894312605, -0.0033769312178822306, 0.008486458555769237], [-2.290395815913708, 7.047323021157825, 0.30729291328897124], [0.023456504479599866, 0.6248953215561026, 9.026841212960763]], "pbc": [true, true, true],... | 2.385628 | 3.909413 | [
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mtgn_3582847_K2Cd4Sb3Pb1 | K2 Cd4 Sb3 Pb1 | K2 Cd4 Sb3 Pb1 | P-4m2 | 115 | 0.002489 | 2026-02-01 04:51:03 | 1,064 | 3.50735 | 3.509315 | 4.575897 | 0.001965 | 1.066582 | 1.068547 | 1.068547 | -23.502635 | 1.265585 | 1.265817 | 0.882854 | -24.142759 | 0.006682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0696286711972895, 0.0006577032589649, 0.0005717383458208], [-0.0009094015736183, 5.070618555017182, -0.0002911171736378], [-5.79628624076e-05, -0.0002011521723678, 12.012211799833514]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.143963140728066, 0.0010419746820864596, 0.0004533476818048192], [-0.0005476302484054951, 5.141971678708199, 0.00040522108330583244], [-0.00035903207707386797, 0.001446343951783303, 12.111528878798403]], "pbc": [true, ... | 1.138085 | 1.265817 | [
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cd-251109-c1679a963daf409596bdd8bf07241225 | Rb3 In1 Te4 | Rb3 In1 Te4 | Pm | 6 | 0.004308 | 2026-02-01 10:19:02 | 1,064 | 2.373104 | 2.929104 | 2.899215 | 0.555999 | 0.029889 | 0.526111 | 0.555999 | -23.840241 | 0.173275 | 0.252483 | 0.376361 | -24.195318 | 0.026645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.844794551413109, -0.0017365501925749, -0.0006850360046223], [0.0062960249608011, 7.875990444840488, 2.702420717302736], [0.0093041524853264, 0.0065768502636586, 9.004108430052797]], "pbc": [true, true, true], "a": 4.8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.786320569650676,0.0,-0.005430201483528193],[0.006130568890497622,8.14342460105269,2.762552939871908],[0.0,0.0,9.22353881]],"pbc":[true,true,true],"a":4.78632365,"b":8.599250000000001,"c":9.22353881,"alpha":71.26115485,"beta":... | 0.267373 | 0.376361 | [
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-0.015247... | 1 | 1 | 0.571301 | 0.136464 | 0.602243 | 0.128998 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_742466_Tl2Sb3Te2 | Tl2 Sb3 Te2 | Tl6 Sb9 Te6 | R-3m | 166 | 0.006902 | 2026-02-01 04:41:31 | 1,064 | 6.018134 | 5.919519 | 4.511693 | 0.098615 | 1.407826 | 1.506441 | 1.506441 | -23.771294 | 1.700128 | 1.36653 | 1.24317 | -24.14172 | 0.011648 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.277637361309176, 0.0006199835838831, 0.6809204449999179], [2.085645377697039, 3.7339962314139283, 0.6809735586711938], [-0.1143017312858386, -0.0729346391610857, 14.288884821603874]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.29872639693779, -0.0013624002579060825, 0.6896920187770278], [2.093980894832389, 3.75396461090248, 0.6910906946829458], [-0.15394391002254904, -0.09104856745183035, 14.719106330773482]], "pbc": [true, true, true], "a"... | 1.436609 | 1.700128 | [
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0.04006884... | 1 | 1 | 2.312769 | 2.5228 | 2.246765 | 2.786679 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3584791_Na2Mg2Sn2Hg1 | Na2 Mg2 Sn2 Hg1 | Na2 Mg2 Sn2 Hg1 | P1 | 1 | 0.008123 | 2026-02-01 11:46:16 | 1,064 | 4.967894 | 3.712582 | 3.225823 | 1.255312 | 0.48676 | 1.742071 | 1.742071 | -14.262371 | 3.725422 | 5.374157 | 4.37724 | -15.096957 | 0.04075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.606834095631134, 0.0480398116980433, 0.0486373343836744], [-2.2800310512124433, 4.986286380383894, -2.1981634041116473], [0.0790862458455091, 0.1663226912669173, 7.887140061619536]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.977476597833862, 0.0032283709663952134, 0.000540573427984621], [-2.4924484445272865, 5.097092987882541, -2.045213488379936], [0.000888976740299627, 0.19811358176185684, 7.477956841150616]], "pbc": [true, true, true], ... | 4.492273 | 5.374157 | [
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0.012... | 1 | 1 | 1.745417 | 1.314795 | 1.569402 | 1.294617 | mattergen | mattergen_base |
mtgn_3638341_Na7Sn2As1 | Na7 Sn2 As1 | Na14 Sn4 As2 | Cm | 8 | 0.004385 | 2026-02-01 03:02:24 | 1,064 | 4.577227 | 4.509381 | 4.267833 | 0.067845 | 0.241548 | 0.309393 | 0.309393 | -23.94308 | 1.227315 | 1.102779 | 1.255309 | -24.12771 | 0.025638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8366419416291135, 0.0081327757131309, -1.4381441121771863], [-0.1073356319014915, 6.170550561153874, -0.3734918877866191], [-0.0477721616006692, 0.0451207399097201, 8.669006003788954]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.956298264452219, 0.0029671148842026177, -1.4760475073418935], [-0.10360743653117611, 6.313855701850126, -0.3388973993644655], [-0.05622521270900089, 0.10764324306804797, 8.87376167954673]], "pbc": [true, true, true], ... | 1.195134 | 1.255309 | [
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-0.008245... | 1 | 1 | 1.183633 | 1.990888 | 0.998994 | 1.884588 | mattergen | mattergen_base |
mtgn_6103413_ | Li2 Cd2 Sn2 | Li4 Cd4 Sn4 | C2 | 5 | 0.003468 | 2026-02-01 07:09:29 | 1,064 | 4.761324 | 5.732469 | 5.442886 | 0.971144 | 0.289582 | 0.681562 | 0.971144 | -14.078171 | 4.677543 | 3.209376 | 3.727159 | -14.783866 | 0.032684 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.699296171495417, 0.0155770249068776, 0.8890548683722906], [1.497097326088407, 4.1826688307142375, 2.305672588167752], [0.0206518800145989, -0.0186880234896913, 5.359510930853137]], "pbc": [true, true, true], "a": 5.76... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.687898564709018, -0.001422016107381022, 0.9260332966835485], [1.4763088188276436, 4.434236778538655, 2.4501305041959034], [0.052033405713027184, 0.13665730547985758, 5.3900212298045975]], "pbc": [true, true, true], "a... | 3.871359 | 4.677543 | [
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0.01308... | 1 | 1 | 0.893267 | 1.902432 | 0.854486 | 1.807623 | mattergen | mattergen_base |
cd-251116-8494b5d35af74475a6059d9c198b9a0e | K1 Rb1 Te3 | K2 Rb2 Te6 | Imm2 | 44 | 0.000892 | 2026-02-01 08:42:47 | 1,064 | 5.590035 | 4.082953 | 3.783578 | 1.507082 | 0.299375 | 1.806457 | 1.806457 | -14.999216 | 0.442591 | 0.243317 | 0.221497 | -14.913912 | 0.016459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.150496854016916, -0.0015323553925998, 1.4170421659202372], [1.5822754742188878, 6.562366203438868, 2.15478583316969], [-0.1056613943915301, -0.0797496037600024, 7.088182308369048]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.347822877969283,0.0,1.4871163237466745],[1.6600541228016517,6.538562892586522,2.2611963985254433],[0.0,0.0,7.11472891]],"pbc":[true,true,true],"a":4.595114660000001,"b":7.11488535,"c":7.11472891,"alpha":71.46934072,"beta":71.... | 0.302468 | 0.442591 | [
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0.0372341... | 1 | 1 | 1.643608 | 0.492718 | 2.184763 | 0.497349 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_1322436_Na1Ag2I3 | Na1 Ag2 I3 | Na1 Ag2 I3 | P3m1 | 156 | 0.003511 | 2026-02-01 11:02:17 | 1,064 | 2.232999 | 2.23338 | 2.166541 | 0.00038 | 0.066838 | 0.066458 | 0.066838 | -14.783225 | 0.016906 | 0.016858 | 0.010016 | -15.054641 | 0.008524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.662750418923303, 0.0015347605518406, -0.0022210581241924], [-2.3307902668740255, 4.040638454461291, 0.0005041333037564], [-0.0011209128063832, -0.0067313596450579, 11.667162521445455]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.764432341913487, 0.00048418427447132726, -0.001865775699875569], [-2.382556910566008, 4.126606719336464, 0.0013714357828341168], [-0.00012104856206885177, -0.0038210982083544914, 11.954280086521358]], "pbc": [true, tr... | 0.014593 | 0.016906 | [
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0.04888586... | 1 | 1 | 0.111935 | 0.070351 | 0.111574 | 0.065372 | mattergen | mattergen_base |
mtgn_3565351_Tl1As1Se2 | Tl1 As1 Se2 | Tl2 As2 Se4 | Cm | 8 | 0.004028 | 2026-02-01 09:14:14 | 1,064 | 5.256096 | 4.374459 | 4.413148 | 0.881636 | 0.038688 | 0.842948 | 0.881636 | -14.803142 | 0.97951 | 0.647451 | 0.765553 | -14.927334 | 0.047376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7960034800207962, -0.0099332197281031, -1.001677756556826], [-0.0592986322999114, 4.34998310528831, -0.2548340142967552], [-0.2138067929369101, -0.2184048666653562, 6.919137222704866]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.722184547625379, -0.007715157950277064, -0.9794099167204514], [-0.025840992183601984, 5.093669117997308, -0.14251969260882985], [-0.23712645942131644, -0.11249541267862945, 6.660514535452313]], "pbc": [true, true, tru... | 0.797505 | 0.97951 | [
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0.02578... | 1 | 1 | 0.469427 | 0.359638 | 0.61862 | 0.400413 | mattergen | mattergen_base |
mtgn_2926432_Na2Cd1Sn5 | Na2 Cd1 Sn5 | Na2 Cd1 Sn5 | Pmmm | 47 | 0.003791 | 2026-02-01 11:39:00 | 1,064 | 3.859681 | 2.956651 | 3.779337 | 0.903029 | 0.822686 | 0.080344 | 0.903029 | -23.029995 | 3.698829 | 6.365343 | 10.05474 | -24.206163 | 0.004376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.319416613238078, 0.0040481492986138, -0.0054256838187445], [-0.0043094174694039, 6.170844790277598, -0.0015543132278108], [0.0099904589586579, 0.0034247567611165, 6.385061312361328]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3523179042438915, 0.0052855156779920524, -0.005062108597871655], [-0.003054938344715563, 6.351593280156097, 0.0004727468592277198], [0.010507425389145172, 0.005649056312181429, 6.401794563120985]], "pbc": [true, true,... | 6.706304 | 10.05474 | [
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0.05452... | 1 | 1 | 0.900557 | 4.080664 | 0.889823 | 4.156539 | mattergen | mattergen_base |
mtgn_6123480_ | Zn3 Cd1 Se4 | Zn3 Cd1 Se4 | Pmm2 | 25 | 0.001054 | 2026-02-01 02:36:29 | 1,064 | 2.324561 | 2.446948 | 2.386895 | 0.122387 | 0.060053 | 0.062334 | 0.122387 | -23.454806 | 0.458022 | 0.857354 | 0.636999 | -24.12738 | 0.002628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.069209271199514, -0.0061276873926322, 0.0012049353563626], [0.0084528112449257, 5.78349111416143, 0.0090089678954757], [-0.0021103395772704, -0.0127945865138131, 8.181302056348631]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.127067618896422, -0.0063349127803584825, 0.0012962092669474628], [0.008407145120305626, 5.869021102539746, 0.010446997038651708], [-0.0019843425486187004, -0.011110622302724126, 8.28438867144783]], "pbc": [true, true,... | 0.650792 | 0.857354 | [
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0.018497062714... | 1 | 1 | 0.02965 | 0.148903 | 0.028795 | 0.163136 | mattergen | mattergen_base |
mtgn_577040_Rb1Li1Hg1Se2 | Rb1 Li1 Hg1 Se2 | Rb2 Li2 Hg2 Se4 | I-4m2 | 119 | 0.000021 | 2026-02-01 02:16:21 | 1,064 | 2.717587 | 2.713925 | 2.680238 | 0.003662 | 0.033687 | 0.037349 | 0.037349 | -14.396289 | 0.158357 | 0.158074 | 0.177969 | -14.544498 | 0.003407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175610085516618, -0.0013038503802993, -1.197850416291101], [-0.341462326882234, 4.163198168511204, -1.1925387593664256], [0.0033732452434339, -0.0049721565221054, 7.8874809534127515]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1928430522123, -0.0009893816161161669, -1.2026190427090102], [-0.3425603442921816, 4.180521019560333, -1.1973127853230077], [0.022833336570653017, 0.01596268936900993, 7.986648312220088]], "pbc": [true, true, true], "... | 0.1648 | 0.177969 | [
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0.02235121... | 1 | 1 | 0.520042 | 0.154242 | 0.561622 | 0.174209 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-27598767c4c9467abe8c04d3af5da2b6 | Sr2 Te3 Pb1 | Sr4 Te6 Pb2 | I4/mmm | 139 | 0.00261 | 2026-02-01 09:38:38 | 1,064 | 3.943751 | 3.938726 | 3.203117 | 0.005025 | 0.735609 | 0.740634 | 0.740634 | -24.009768 | 0.113458 | 0.112981 | 0.03687 | -24.192627 | 0.017685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.553652042459837, 0.0004604466615018, -1.0489269966893218], [-0.2415444858292842, 4.546014796097222, -1.0467825648167228], [0.0148464122916703, 0.0152531723832269, 10.479390647595011]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.600903432318704,0.0,-1.0617554347839846],[-0.24448127159357302,4.599393922411518,-1.0594354539314144],[0.0,0.0,10.5425354]],"pbc":[true,true,true],"a":4.7218256,"b":4.72616113,"c":10.5425354,"alpha":102.95372659999998,"beta":... | 0.08777 | 0.113458 | [
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0.0730322501080... | 1 | 1 | 0.732333 | 0.035443 | 0.725881 | 0.047932 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3597259_Ag1Hg2I6 | Ag1 Hg2 I6 | Ag1 Hg2 I6 | P-1 | 2 | 0.005497 | 2026-02-01 03:45:54 | 1,064 | 2.444425 | 2.713945 | 2.150988 | 0.269521 | 0.562957 | 0.293436 | 0.562957 | -13.952244 | 0.402631 | 0.344093 | 1.01644 | -14.571171 | 0.058768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.254429395396458, 0.0738947961551681, 1.5835118563139265], [2.7942214154463594, 6.458131165466261, 2.015263406799697], [0.0128233067781047, -0.0592483783092943, 7.271822994855673]], "pbc": [true, true, true], "a": 7.42... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.756391988817546, -0.1756749550918903, 1.7875436160505234], [2.815382746010704, 6.5651941364316055, 2.0606834489199133], [0.09670216255686735, -0.22543312070683466, 7.8149022363326575]], "pbc": [true, true, true], "a":... | 0.587721 | 1.01644 | [
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0.08374804... | 1 | 1 | 0.108767 | 0.044931 | 0.118157 | 0.073218 | mattergen | mattergen_base |
mtgn_575647_Ge3Te2Se1 | Ge3 Te2 Se1 | Ge6 Te4 Se2 | Cm | 8 | 0.004232 | 2026-02-01 07:32:18 | 1,064 | 6.967651 | 6.465994 | 7.281927 | 0.501657 | 0.815933 | 0.314276 | 0.815933 | -24.101652 | 1.256765 | 1.465699 | 2.643909 | -24.166895 | 0.011186 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.160286935557891, -0.0065326945858576, -0.0039689051244044], [-2.076336321272505, 3.821965445516973, -0.2413703020244191], [0.0083246124565134, 0.2398932870217706, 10.19969642043126]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1359946278732345, -0.006199606214074788, -0.0034606106242631037], [-2.063966906688401, 3.8035952893170926, -0.24056141032089728], [0.00952845598015394, 0.24036518484664646, 10.181592748783924]], "pbc": [true, true, tr... | 1.788791 | 2.643909 | [
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0.0828148... | 1 | 1 | 0.913511 | 1.281999 | 0.900198 | 1.217184 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-cf3e683bd7d445bba2fc0939cf4180ee | Sb5 Se1 | Sb10 Se2 | Cm | 8 | 0.008453 | 2026-02-01 08:51:42 | 1,064 | 4.935746 | 4.292812 | 7.082996 | 0.642934 | 2.790184 | 2.14725 | 2.790184 | -24.131897 | 9.412316 | 8.869162 | 6.823814 | -24.18074 | 0.032709 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.402072329740268, -0.0107109713314943, 0.0088025435210144], [-2.2035156514893743, 3.788720752352145, -0.0373047751154968], [0.0055426771426621, -0.0875499373515295, 10.36830322117236]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.331856155392229,0.0,0.0074198742543646265],[-2.1592440135117164,3.757043576437023,-0.005094812201959982],[0.0,0.0,11.20001773]],"pbc":[true,true,true],"a":4.33186251,"b":4.33332864,"c":11.20001773,"alpha":90.06736422,"beta":8... | 8.368431 | 9.412316 | [
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0.04753651... | 1 | 1 | 2.295 | 5.903988 | 2.649636 | 6.613929 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3548276_Cu1Hg2Te3 | Cu1 Hg2 Te3 | Cu2 Hg4 Te6 | Imm2 | 44 | 0.003274 | 2026-02-01 05:29:34 | 1,064 | 3.536336 | 3.211502 | 3.534339 | 0.324834 | 0.322837 | 0.001997 | 0.324834 | -14.095657 | 1.074884 | 1.394254 | 1.385407 | -14.741514 | 0.002193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.238968652331458, -0.0015963758912081, -1.281401998413057], [-0.7888620211198156, 5.683011909738886, -2.5982914951835454], [-0.0124138338240859, 0.0205120325685207, 7.699719928838457]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.305916351645172, 0.0015611144990294173, -1.293945609479955], [-0.800214703775946, 5.774994836454408, -2.634187221130617], [0.005095235350619678, 0.03592722140953167, 7.833743166050344]], "pbc": [true, true, true], "a"... | 1.284848 | 1.394254 | [
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0.0553923428... | 1 | 1 | 0.444755 | 0.461542 | 0.475995 | 0.514907 | mattergen | mattergen_base |
cd-251023-38eb8ca73fad4667b41818517c6df219 | Ba1 Na1 Hg2 Sb2 | Ba1 Na1 Hg2 Sb2 | P-3m1 | 164 | 0.002179 | 2026-02-01 08:54:52 | 1,064 | 4.211502 | 4.269989 | 4.449132 | 0.058487 | 0.179142 | 0.237629 | 0.237629 | -14.663984 | 1.743345 | 1.492182 | 1.550797 | -14.922501 | 0.011184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.094928164234699, -0.0074411227058252, -0.0036955184456773], [-2.561346246073847, 4.408345102017849, -0.0003165052664127], [-0.0052392837329803, 0.0055924097689563, 7.76550433019944]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.093194826224271,0.0,-0.0001961148900438233],[-2.5544385895231225,4.4187647009060385,-0.005641987855173718],[0.0,0.0,8.23392169]],"pbc":[true,true,true],"a":5.09319483,"b":5.103985680000001,"c":8.23392169,"alpha":90.06333524,"... | 1.595441 | 1.743345 | [
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0.01990383... | 1 | 1 | 0.950501 | 1.179302 | 0.677347 | 1.211739 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-a8576a48d6084074a945edab26f3a1f4 | In1 Se6 | In1 Se6 | P1 | 1 | 0.009598 | 2026-02-01 04:03:09 | 1,064 | 3.54406 | 3.376746 | 3.854836 | 0.167315 | 0.47809 | 0.310775 | 0.47809 | -23.770927 | 0.957165 | 0.816096 | 1.2286 | -24.137655 | 0.107122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.962940986035501, 0.1743950331157256, 0.2796278823108416], [0.6326727462492485, 5.1822292740178675, -0.8020031026353451], [-0.0837027871846436, 0.1369755728916154, 7.7707271989873705]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.698421865267264,0.0,0.3159067247224284],[0.535351053993901,5.277225265419864,-0.8637887098185607],[0.0,0.0,7.45223867]],"pbc":[true,true,true],"a":5.707171700000001,"b":5.37418256,"c":7.45223867,"alpha":99.2492311,"beta":86.8... | 1.00062 | 1.2286 | [
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0.0... | 1 | 1 | 0.341406 | 0.464855 | 0.76229 | 0.651697 | crystal-diffusers | test_08-25_11-04/epoch=09-step=0160.ckpt |
mtgn_6198351_ | Li1 In1 I4 | Li1 In1 I4 | P2/m | 10 | 0.009119 | 2026-02-01 10:04:38 | 1,064 | 2.621803 | 2.648798 | 2.717635 | 0.026995 | 0.068837 | 0.095832 | 0.095832 | -14.916561 | 0.068197 | 0.077658 | 0.059519 | -15.005078 | 0.037863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.247284207434288, -0.0034102395997646, 0.0007132845385705], [0.0014717719813985, 6.9076042833000555, -0.0986116284458242], [-0.0038764316881116, 0.0441602432785964, 7.196031498821308]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2533526437654645, -0.0015863107916920653, 0.0016953592350478458], [0.0046691057454457275, 7.409667568835775, -0.03925184427129033], [-0.0022454221214491077, 0.11034504950511803, 7.37284974198791]], "pbc": [true, true,... | 0.068458 | 0.077658 | [
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0.04398405461... | 1 | 1 | 0.018083 | 0.023907 | 0.015837 | 0.023923 | mattergen | mattergen_base |
mtgn_3440874_K2Rb2Sb2 | K2 Rb2 Sb2 | K4 Rb4 Sb4 | Immm | 71 | 0.007953 | 2026-02-01 01:40:05 | 1,064 | 2.690239 | 2.655736 | 2.794034 | 0.034503 | 0.138297 | 0.103794 | 0.138297 | -14.192151 | 0.577569 | 0.787296 | 1.018098 | -14.498064 | 0.034541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1659380956077205, -0.0031687959881827, -1.8578626648992869], [-1.1916886311871284, 6.203842926535274, -3.3059794282084387], [0.1720850994014438, 0.4286437353676685, 8.579259959628578]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890833643551978, -0.002299150307775623, -1.759994949535071], [-1.2633744506466111, 6.647673274623987, -3.511242851968911], [0.29222945442523884, 0.14949582509828022, 8.487005911147603]], "pbc": [true, true, true], "a"... | 0.794321 | 1.018098 | [
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-0.064... | 1 | 1 | 0.383492 | 0.444024 | 0.391719 | 0.458263 | mattergen | mattergen_base |
mtgn_5566964_PbF2 | Pb1 F2 | Pb4 F8 | Fm-3m | 225 | 0.000003 | 2026-02-01 04:01:54 | 1,064 | 1.8783 | 1.8783 | 1.878193 | 0 | 0.000106 | 0.000106 | 0.000106 | -14.492792 | 0.003061 | 0.003061 | 0.003061 | -14.659857 | 0.000216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6280419768454677, -0.0013368717889987, 2.0955246542278183], [1.2105057011417246, 3.419952241278622, 2.0956706953056656], [0.0003432652400027, 0.0001176218161677, 4.187771091176135]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6743394121706605, -0.0012262415985913701, 2.122194427935836], [1.2260598956386835, 3.464232064081074, 2.122366002101632], [0.000189117699086483, 3.612506321261322e-05, 4.241343323655783]], "pbc": [true, true, true], "... | 0.003061 | 0.003061 | [
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mtgn_6145728_ | K1 Zn2 As2 | K2 Zn4 As4 | I4/mmm | 139 | 0.002504 | 2026-02-01 03:59:20 | 1,064 | 2.071979 | 2.002977 | 2.243351 | 0.069003 | 0.240374 | 0.171371 | 0.240374 | -14.215194 | 0.526212 | 0.556971 | 1.633561 | -14.639935 | 0.009839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8960661719811744, 5.58191947193e-05, -1.0323536532246254], [-0.2739651856013043, 3.8845245356593687, -1.0319805005512819], [-0.0920993581435196, -0.0972551882375637, 7.5212491263687955]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.852178371987828, -4.594466491411598e-05, -1.0221061640637672], [-0.2709305749642159, 3.8394348938813887, -1.021539188788342], [0.06444571435317803, 0.07120479662216893, 8.032960919072448]], "pbc": [true, true, true], ... | 0.905581 | 1.633561 | [
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0.027699... | 1 | 6 | 0.177577 | 0.205991 | 0.155106 | 0.195808 | mattergen | mattergen_base |
mtgn_3583525_Ca2Sn2 | Ca2 Sn2 | Ca4 Sn4 | Cmcm | 63 | 0.000023 | 2026-02-01 02:55:59 | 1,064 | 6.210506 | 4.195196 | 4.550542 | 2.01531 | 0.355346 | 1.659964 | 2.01531 | -14.065003 | 2.000972 | 0.720467 | 1.01244 | -14.564035 | 0.001833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.379885465659467, -0.0001616415385957, -0.0016854916168926], [-0.0003228399206641, 4.409625269949092, -1.8476991427292544], [0.0014659999696389, 0.0037477990899984, 6.214784208556617]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.419552347136363, -0.00044781106106424795, -0.0019049145005194934], [-0.0005211141812759485, 4.413456236435678, -1.8468414347275433], [0.0011919137596989678, 0.029910609926879744, 6.274338770938329]], "pbc": [true, tru... | 1.244626 | 2.000972 | [
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0.0... | 1 | 6 | 0.806834 | 2.723785 | 0.766768 | 2.70537 | mattergen | mattergen_base |
mtgn_1303464_Mg2Tl1Sb2 | Mg2 Tl1 Sb2 | Mg4 Tl2 Sb4 | I4/mmm | 139 | 0.009561 | 2026-02-01 07:40:31 | 1,064 | 4.311167 | 4.312125 | 5.69038 | 0.000959 | 1.378255 | 1.379213 | 1.379213 | -14.555478 | 0.707361 | 0.750883 | 2.016438 | -14.835561 | 0.006052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539544359581326, 0.015225270821678, -1.6112620639542607], [-0.5692045621381087, 4.501986307746252, -1.6100881130670772], [0.045264753954535, 0.0486703033754421, 7.231192193276733]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.557785010352393, 0.0015783603877507655, -1.6277533424840795], [-0.5845631265517707, 4.520599633086503, -1.6250905893955805], [0.021141500914242984, 0.023633159331420895, 7.237189334887618]], "pbc": [true, true, true],... | 1.158227 | 2.016438 | [
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cd-251023-506173874e194f8583b480f31f917c8f | Rb1 Na1 Te3 | Rb1 Na1 Te3 | Pmm2 | 25 | -0.000041 | 2026-02-01 07:49:48 | 1,064 | 2.18764 | 6.565785 | 5.663394 | 4.378145 | 0.902391 | 3.475755 | 4.378145 | -14.860092 | 0.019176 | 0.852488 | 1.10274 | -14.809907 | 0.098708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.953739883145799, -0.0023218147834505, 0.0010098533217234], [0.005470252579, 4.4047563893648345, 0.0001945632430175], [0.0037561041424305, -0.0029460863184877, 8.23729764792674]], "pbc": [true, true, true], "a": 4.9537... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.787233996581029,0.0,-0.0013608393685859766],[0.0072599492714179766,4.980147139468309,0.001542365172662326],[0.0,0.0,7.9955226]],"pbc":[true,true,true],"a":4.78723419,"b":4.98015267,"c":7.9955226,"alpha":89.98225536,"beta":90.... | 0.658134 | 1.10274 | [
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0.037682... | 1 | 1 | 2.215689 | 0.531102 | 3.858308 | 0.786779 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3698642_Rb1Cd1Ag1Se2 | null | null | null | null | 0.001637 | 2026-02-01 10:50:43 | null | null | null | null | null | null | null | null | null | null | null | null | -15.042274 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.216404503135217, -0.0011343218938704282, -1.2202234276760795], [-0.3516539364825386, 4.20080775327573, -1.2205850704688148], [0.03443328855396205, 0.038414899658876386, 8.015763999779923]], "pbc": [true, true, true], ... | null | null | [
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mtgn_4149044_HgTe | Hg4 Te4 | Hg4 Te4 | F-43m | 216 | 0.000002 | 2026-02-01 10:33:08 | 1,064 | 4.32581 | 4.321046 | 4.332608 | 0.004765 | 0.011562 | 0.006798 | 0.011562 | -14.52221 | 2.597467 | 2.599776 | 2.594107 | -15.026281 | 0.000095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.5469262586043335, 0.0010720927720973, 0.0018674273219911], [-0.0003408336097541, 6.54585823630558, 0.0007071756981308], [0.0007357333417667, 0.0004603792791631, 6.548437394985866]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.66484649562844, 0.00037174685774312783, 0.002576292040718713], [-0.001066465986165197, 6.663281307434268, 0.001283834985270065], [0.0014245208269237717, 0.0010329384509086123, 6.664820904200525]], "pbc": [true, true, ... | 2.597117 | 2.599776 | [
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0.064615... | 1 | 1 | 0.530909 | 0.933777 | 0.542059 | 1.161462 | mattergen | mattergen_base |
mtgn_989578_Be2Te2 | Be2 Te2 | Be4 Te4 | F-43m | 216 | 0.000022 | 2026-02-01 13:07:22 | 1,064 | 2.912105 | 2.914267 | 2.885246 | 0.002163 | 0.029022 | 0.026859 | 0.029022 | -15.238582 | 0.012362 | 0.012404 | 0.011905 | -15.186681 | 0.000946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8111274476206427, -0.0010064379038328, 1.1488777327857602], [1.7335706171727012, 3.3939710990686893, 1.1489138009741156], [-0.0002007597923456, 0.0003822123780468, 6.891558528534078]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.839395418069736, -0.0005554539798334454, 1.1578364404116115], [1.747444557212207, 3.4157483166954172, 1.1558551957966479], [0.005199520919250748, -0.000405027959259167, 6.927379320230312]], "pbc": [true, true, true], ... | 0.012224 | 0.012404 | [
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0.02240... | 1 | 1 | -0.025704 | 0.032789 | -0.026109 | 0.037739 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-949d8998cb4d4c8f99fb5657fb45e7fc | Ba2 Hg2 Te4 | Ba2 Hg2 Te4 | P1 | 1 | 0.008674 | 2026-02-01 13:18:22 | 1,064 | 3.188525 | 3.51567 | 3.299027 | 0.327145 | 0.216643 | 0.110501 | 0.327145 | -23.822646 | 0.069954 | 0.073044 | 0.07534 | -24.218134 | 0.013923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.369714365172565, -0.0054003101478107, 1.0841656587292525], [-1.8055236388469453, 8.13291640323113, -1.213471874974684], [-0.2909217254386974, 0.0584066062005416, 8.576669910551939]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.525036218233645,0.0,1.2507574437589781],[-1.8725867424346168,8.236772591373258,-1.3495891941817937],[0.0,0.0,8.70628879]],"pbc":[true,true,true],"a":4.69471479,"b":8.55408644,"c":8.70628879,"alpha":99.07755713,"beta":74.54876... | 0.07278 | 0.07534 | [
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0.06026... | 1 | 1 | 0.412381 | 0.226162 | 0.468549 | 0.27362 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e3d1a95dc95342f58695f892c958af2f | Cs2 Rb1 As4 | Cs4 Rb2 As8 | Amm2 | 38 | 0.0002 | 2026-02-01 12:47:04 | 1,064 | 2.305287 | 2.812287 | 2.735245 | 0.507 | 0.077042 | 0.429958 | 0.507 | -23.80084 | 0.093524 | 0.103723 | 0.112988 | -24.216734 | 0.025228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.559219166843365, 0.0042210481741793, -0.00544850548838], [0.0034756145376981, 6.2476328089678335, -3.0938384961581002], [-0.0002815839620338, 0.0208887161152524, 7.96242085530846]], "pbc": [true, true, true], "a": 5.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.381139375400233,0.0,-0.005444793670952116],[-0.0013669366200663954,6.519576892399641,-3.2152369951162623],[0.0,0.0,8.23014391]],"pbc":[true,true,true],"a":5.381142129999999,"b":7.26929389,"c":8.23014391,"alpha":116.25097129,"... | 0.103412 | 0.112988 | [
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-0.0... | 1 | 1 | 0.477374 | 0.398494 | 0.435897 | 0.382543 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3498771_Na2Sr1Hg2Sb4 | Na2 Sr1 Hg2 Sb4 | Na2 Sr1 Hg2 Sb4 | P3m1 | 156 | 0.009043 | 2026-02-01 13:06:14 | 1,064 | 4.618514 | 4.614033 | 6.421152 | 0.004481 | 1.807119 | 1.802638 | 1.807119 | -23.997953 | 2.50429 | 2.51006 | 2.02635 | -24.221727 | 0.030983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.175236797727, -0.0035181088957866, 0.0036711326891648], [-2.5807464543839638, 4.48773242804831, 0.0011681998097053], [-0.0068926761050576, -0.0097154446441051, 11.308447637125392]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.29497430505273, -0.004686183111168601, 0.005135642800614197], [-2.641396274455291, 4.590657550927557, -0.002127118131331509], [-0.0038332657489457776, -0.016483837197207283, 11.331321342029701]], "pbc": [true, true, t... | 2.3469 | 2.51006 | [
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0.010192... | 1 | 1 | 1.990839 | 1.993039 | 1.612645 | 2.065577 | mattergen | mattergen_base |
mtgn_2885460_Sr1Mg1Ga2Sn1 | Sr1 Mg1 Ga2 Sn1 | Sr2 Mg2 Ga4 Sn2 | I-4m2 | 119 | 0.009616 | 2026-02-01 13:21:08 | 1,064 | 4.364993 | 4.306717 | 5.347465 | 0.058276 | 1.040748 | 0.982472 | 1.040748 | -14.503166 | 3.255973 | 3.224904 | 2.358894 | -15.186935 | 0.003907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.306410864499239, -0.0116093867028156, -1.5452806663166814], [-0.5465719974567266, 4.273635412047806, -1.5371477564874851], [-0.0034559544952776, -0.0068658114392719, 6.628308309839421]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.320726206734918, -0.010772129860867844, -1.5675319123016227], [-0.5483187611194645, 4.285452024005592, -1.5614890653572773], [0.00484090783904241, -0.000920491380303034, 6.746896410085312]], "pbc": [true, true, true],... | 2.94659 | 3.255973 | [
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0.0170783249... | 1 | 1 | 0.810744 | 1.245776 | 0.787458 | 1.212267 | mattergen | mattergen_base |
cd-251029-734acb6d7cd54ec29afa1a561cebb093 | Rb1 Zn1 Cu1 Te2 | Rb1 Zn1 Cu1 Te2 | P3m1 | 156 | 0.008495 | 2026-02-01 13:13:43 | 1,064 | 3.227612 | 3.235298 | 2.786419 | 0.007686 | 0.448879 | 0.441193 | 0.448879 | -14.532739 | 0.380498 | 0.370074 | 0.025104 | -15.174653 | 0.023296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417363911601607, 0.0005816717757083, -0.004214649509423], [-2.2088511602435053, 3.8223897223953016, -0.0058726520612398], [-0.0002522819622734, -0.0091769058189077, 8.845349463318824]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.44789571684039,0.0,-0.004092944988550466],[-2.224620034624126,3.851948430459863,-0.001948896460315879],[0.0,0.0,8.86692405]],"pbc":[true,true,true],"a":4.4478976,"b":4.4481956799999995,"c":8.86692405,"alpha":90.02510311,"beta... | 0.258559 | 0.380498 | [
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0.0081... | 1 | 1 | 0.284695 | 0.098288 | 0.279899 | 0.084805 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6209679_ | Na2 Zn2 Sb2 | Na2 Zn2 Sb2 | P6_3mc | 186 | 0.003261 | 2026-02-01 13:40:29 | 1,064 | 5.54702 | 5.548251 | 4.302706 | 0.001231 | 1.245545 | 1.244314 | 1.245545 | -14.972433 | 0.718214 | 0.7202 | 0.626722 | -15.207008 | 0.008937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.576955884222076, -0.007207689373451, -0.0013468969583266], [-2.28268550820226, 3.9670401095533436, 0.0007269339580553], [0.0021429839950004, -0.0004132190631104, 7.375649571530812]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.655340650113532, -0.007293289788028439, -0.001365527951437352], [-2.321745340956078, 4.035311705900356, 0.0008277606882990868], [0.002183096664094612, -0.0002559724553695868, 7.489642155658039]], "pbc": [true, true, t... | 0.688379 | 0.7202 | [
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cd-251023-3fdc9636e6814faab8bf51da9cc0504a | Cs1 Rb1 Hg1 Te3 | Cs2 Rb2 Hg2 Te6 | Cm | 8 | 0.00972 | 2026-02-01 12:41:13 | 1,064 | 3.276423 | 2.447076 | 2.572386 | 0.829346 | 0.12531 | 0.704036 | 0.829346 | -14.973659 | 0.126678 | 0.052757 | 0.063812 | -15.139059 | 0.03674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.009453538178471, 0.0056003690345394, 1.936707415644884], [2.6570667868533024, 7.103684182506874, 0.6016126184259882], [-0.0145772159954928, -0.1397460173751717, 7.56145024286218]], "pbc": [true, true, true], "a": 5.37... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.07658668274699,0.0,1.977595933140122],[2.632629637468193,7.1249543394967665,0.7489851522169327],[0.0,0.0,7.6830958]],"pbc":[true,true,true],"a":5.44817566,"b":7.632607150000001,"c":7.6830958,"alpha":84.36852180999999,"beta":6... | 0.081082 | 0.126678 | [
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cd-251023-da9f962aab364fc89643331f12439461 | Na2 Hg1 Te3 | Na2 Hg1 Te3 | P1 | 1 | 0.00914 | 2026-02-01 12:11:19 | 1,064 | 3.939207 | 3.710557 | 4.402196 | 0.22865 | 0.691639 | 0.462989 | 0.691639 | -14.953971 | 0.954177 | 0.574833 | 0.810573 | -15.09444 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.619006047481581, 0.0413056250977405, -0.351005084854874], [0.2077808361959955, 4.14934568343507, -1.797058740335238], [0.4795323474424289, 0.5073611846471848, 9.496377789914881]], "pbc": [true, true, true], "a": 4.632... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.811882029116022,0.0,-0.6127251804261026],[0.2495263917138042,4.207555589212127,-2.152863890525254],[0.0,0.0,10.15123393]],"pbc":[true,true,true],"a":4.85073611,"b":4.73292831,"c":10.15123393,"alpha":117.05652648,"beta":97.256... | 0.779861 | 0.954177 | [
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0.0359... | 1 | 1 | 0.953917 | 1.017357 | 1.046808 | 1.235068 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_6016599_ | K1 Mg1 Al1 Sn2 | K2 Mg2 Al2 Sn4 | I-4m2 | 119 | 0.004112 | 2026-02-01 13:19:56 | 1,064 | 3.619704 | 3.761737 | 5.656198 | 0.142034 | 1.894461 | 2.036495 | 2.036495 | -14.598943 | 1.744148 | 1.798212 | 1.503987 | -15.188463 | 0.006645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.488143714289573, 0.0044949360408728, -1.6574003344511588], [-0.6040176296647507, 4.447697173636316, -1.6577956273693404], [0.0180386597396932, 0.0212445924186551, 6.99316890985045]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582470847648715, -0.0005369842612226368, -1.6888352294599658], [-0.6219527567557921, 4.5413794508938174, -1.6896685349575957], [-0.029702687358211927, -0.03413825684490524, 6.995490579553202]], "pbc": [true, true, tru... | 1.682116 | 1.798212 | [
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mtgn_6031038_ | Rb1 Na1 Zn2 Sb2 | Rb1 Na1 Zn2 Sb2 | P-3m1 | 164 | 0.000982 | 2026-02-01 12:43:58 | 1,064 | 1.801862 | 1.803206 | 3.107719 | 0.001344 | 1.304513 | 1.305857 | 1.305857 | -14.855189 | 2.14159 | 2.146288 | 0.055829 | -15.129877 | 0.038754 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.540065201978091, -0.0082175337436052, 0.000894923821139], [-2.2634958736299713, 3.9364530271680813, -0.00029413542044], [-0.0016494310336535, -0.0002804665836984, 9.805761404746155]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.574327461872029, -0.008008847096674604, 0.0008281557847454998], [-2.2803444591123356, 3.965425873143583, -0.0002646849058639259], [-0.0019334799801557826, -0.00032738775010660026, 10.25029786037082]], "pbc": [true, tr... | 1.447902 | 2.146288 | [
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cd-251023-45256ef86e8b46148a70f57230d5fee8 | Li1 Ge1 As1 Se3 | Li1 Ge1 As1 Se3 | P1 | 1 | 0.005866 | 2026-02-01 13:19:24 | 1,064 | 4.970866 | 5.466401 | 4.758898 | 0.495535 | 0.707503 | 0.211967 | 0.707503 | -24.281887 | 0.38276 | 2.601392 | 0.701864 | -24.225803 | 0.043013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8487258392663484, 0.0933749972456501, -1.3588815322651475], [-0.6283464069043787, 4.972794659110523, -2.335551379385319], [-0.0199374747444848, 0.0052327481982423, 6.863524043219539]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9450505713947877,0.0,-1.3400236392215545],[-0.7760778406667905,5.132591350753752,-2.3337675423276707],[0.0,0.0,6.8331635]],"pbc":[true,true,true],"a":4.16642381,"b":5.691420009999999,"c":6.8331635,"alpha":114.20798423,"beta":... | 1.228672 | 2.601392 | [
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mtgn_2850226_Rb1Hg2I6 | Rb1 Hg2 I6 | Rb2 Hg4 I12 | Amm2 | 38 | 0.006333 | 2026-02-01 12:47:00 | 1,064 | 2.032009 | 2.013169 | 2.424007 | 0.01884 | 0.410838 | 0.391998 | 0.410838 | -14.418426 | 0.252706 | 0.232916 | 0.523843 | -15.119953 | 0.027017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.936372385431331, 0.2080536251303351, 0.0077230414757436], [1.0290297518261955, 6.866254227277858, 0.0040680236249471], [0.0021109206566425, -0.0067124919045584, 8.623344064248576]], "pbc": [true, true, true], "a": 6.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.204700631105129, 0.46823461589229975, 0.01460651681297604], [1.3194344837157272, 7.097383553137988, 0.016551579697933274], [0.009490359943460413, 0.0076175189797447725, 8.850403264388586]], "pbc": [true, true, true], ... | 0.336488 | 0.523843 | [
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0.0623167... | 1 | 1 | 0.119396 | 0.050368 | 0.114736 | 0.05824 | mattergen | mattergen_base |
cd-251112-e51f2ddc18e049398632c2c5ff63b626 | K1 Ba1 Hg2 Sb2 | K1 Ba1 Hg2 Sb2 | P-3m1 | 164 | 0.000056 | 2026-02-01 12:50:51 | 1,064 | 4.941052 | 4.941224 | 3.343718 | 0.000172 | 1.597506 | 1.597334 | 1.597506 | -14.646068 | 0.571306 | 0.571306 | 0.593337 | -15.127918 | 0.051024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.060437651709659, 0.0145454430198642, -0.0011285993812245], [2.517786339833312, 4.388657417971028, -0.0068344049816407], [0.0008986669419329, 0.0095053513235735, 9.2404305456276]], "pbc": [true, true, true], "a": 5.060... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.011969113879358,0.0,-0.0015384598745769038],[2.4811994283695733,4.3388256127479705,-0.012679479626326587],[0.0,0.0,10.09211874]],"pbc":[true,true,true],"a":5.01196935,"b":4.998191579999999,"c":10.09211874,"alpha":90.14534886,... | 0.578649 | 0.593337 | [
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0.011637... | 1 | 1 | 2.27206 | 1.161183 | 2.045035 | 1.075951 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3561726_Ba1Li1Cd1Sn2 | Ba1 Li1 Cd1 Sn2 | Ba2 Li2 Cd2 Sn4 | I-4m2 | 119 | -0.000003 | 2026-02-01 13:03:20 | 1,064 | 3.697151 | 3.577375 | 3.85911 | 0.119776 | 0.281734 | 0.161958 | 0.281734 | -14.678509 | 2.272141 | 2.500423 | 3.532227 | -15.171093 | 0.000599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.51651335925073, 0.011113012040352, -1.6620726134650832], [-0.6019312485378089, 4.47725298117599, -1.6619688604207123], [0.0041588252570377, 0.0032861685612562, 7.013466322651868]], "pbc": [true, true, true], "a": 4.81... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.602735679898078, 0.0026005764220716344, -1.6882550405339094], [-0.6226807068206733, 4.5618015545297315, -1.6898098993255555], [-0.029038001138516588, -0.037404208308307554, 7.033263657582792]], "pbc": [true, true, tru... | 2.768264 | 3.532227 | [
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0.01330... | 1 | 1 | 0.681276 | 1.32004 | 0.642962 | 1.253027 | mattergen | mattergen_base |
mtgn_3699163_Te1Pb3Se2 | Te1 Pb3 Se2 | Te2 Pb6 Se4 | I4/mmm | 139 | 0.002598 | 2026-02-01 13:28:53 | 1,064 | 5.643462 | 5.644812 | 5.307868 | 0.00135 | 0.336944 | 0.335595 | 0.336944 | -23.846634 | 0.709059 | 0.70633 | 0.486372 | -24.227245 | 0.002947 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341242792260967, -0.0027253350636485, -0.9964507705940852], [-0.2276852811274982, 4.335065230959732, -0.9951037640086833], [-0.000886560032636, -0.0028010137288128, 9.916371074399564]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37560304929909, -0.0014254752017146277, -1.0059776122157698], [-0.22832262039577236, 4.368667339277482, -1.0052897234799492], [0.0015859285771112933, -0.0017464952029348471, 10.021964318711065]], "pbc": [true, true, t... | 0.633921 | 0.709059 | [
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0.048952031... | 1 | 1 | 0.512882 | 0.12397 | 0.506064 | 0.131843 | mattergen | mattergen_base |
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