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mtgn_3461388_Rb1Tl1Sn2Hg1 | Rb1 Tl1 Sn2 Hg1 | Rb2 Tl2 Sn4 Hg2 | Imm2 | 44 | 0.003328 | 2026-01-31 05:23:33 | 1,064 | 3.821988 | 3.671693 | 4.786113 | 0.150295 | 1.11442 | 0.964124 | 1.11442 | -11.707843 | 2.41725 | 3.297443 | 2.466166 | -12.286935 | 0.033764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.922848713598721, -0.0024596474630557, -1.7757092785310575], [-0.671935507568633, 4.704116950576413, -1.8566967150394116], [-0.2080402834189549, 0.0170944374917515, 7.177196938705119]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.917062545971667, 0.002155267825984284, -1.767648332419758], [-0.69017393863252, 4.870139114501525, -1.9134507056383483], [-0.09777904958156235, 0.05421826957766924, 7.44991383246909]], "pbc": [true, true, true], "a": ... | 2.726953 | 3.297443 | [
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0.0195323... | 1 | 1 | 1.579971 | 2.175288 | 1.753041 | 2.152305 | mattergen | mattergen_base |
mtgn_3598534_Se2I3 | Se2 I3 | Se6 I9 | R-3m | 166 | 0.007302 | 2026-01-30 22:50:34 | 1,064 | 2.765472 | 2.831243 | 2.673943 | 0.065771 | 0.157299 | 0.091528 | 0.157299 | -10.941465 | 0.290403 | 0.27827 | 0.305242 | -11.488797 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.808738138777692, 0.5129738924779217, 0.1515285516495822], [-0.1455360315364194, 5.8090155980356775, -0.1476592945810061], [-0.5560457711763803, 0.492453689548802, 5.776461327092236]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.408548675596865, -0.12203259865701122, 0.9459879138495219], [-0.8408469953880124, 6.334463323296136, -0.929167827771803], [0.16132960896089177, -0.1397607330501239, 6.460570522736159]], "pbc": [true, true, true], "a":... | 0.291305 | 0.305242 | [
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0.0792... | 1 | 1 | 0.607549 | 0.099897 | 0.767677 | 0.177782 | mattergen | mattergen_base |
mtgn_1384365_K1Li1I2 | K1 Li1 I2 | K2 Li2 I4 | I-4m2 | 119 | 0.007355 | 2026-01-30 22:16:35 | 1,064 | 1.917971 | 1.918023 | 1.926269 | 0.000052 | 0.008246 | 0.008298 | 0.008298 | -11.290004 | 0.003545 | 0.003545 | 0.003634 | -11.378245 | 0.008925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.218772060752793, 0.0058623296516103, -1.1659661666513803], [-0.3242389687476966, 4.20463283171615, -1.1685327708467308], [-0.0157104378262371, -0.0186499832680444, 8.128527433063615]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255485536914701, 0.0002842232450735119, -1.179187505023134], [-0.3322441453484341, 4.244086237635519, -1.1802090456166017], [0.001730667133344401, 0.003251350323545423, 8.28427290998507]], "pbc": [true, true, true], "... | 0.003575 | 0.003634 | [
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0.02316... | 1 | 1 | 0.096574 | 0.056876 | 0.085409 | 0.056341 | mattergen | mattergen_base |
mtgn_4201246_Li2TlSb | Li2 Tl1 Sb1 | Li8 Tl4 Sb4 | Fm-3m | 225 | 0.004345 | 2026-01-31 03:35:06 | 1,064 | 7.797809 | 7.799617 | 7.799408 | 0.001808 | 0.000209 | 0.001599 | 0.001808 | -11.807564 | 8.222033 | 8.225237 | 8.224534 | -11.957509 | 0.000101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.282226894381368, 0.0012577245582742, 2.4699307064280243], [1.4273869447242435, 4.037928443227035, 2.469789070312099], [0.0016361813562809, 0.0011070654996401, 4.944251498254172]], "pbc": [true, true, true], "a": 4.943... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3303761736566795, 0.0005265831177445449, 2.49704501237657], [1.4427027270149932, 4.083511024508552, 2.4969554500593785], [0.000828874913732055, 0.000601230952273776, 4.999959816617768]], "pbc": [true, true, true], "a"... | 8.223935 | 8.225237 | [
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0.002... | 1 | 1 | 0.327485 | 0.832127 | 0.314126 | 0.808674 | mattergen | mattergen_base |
mtgn_3548256_Na1Cd2Sn2 | Na1 Cd2 Sn2 | Na2 Cd4 Sn4 | I4/mmm | 139 | 0.003849 | 2026-01-30 22:48:29 | 1,064 | 3.315767 | 3.13226 | 3.942006 | 0.183507 | 0.809746 | 0.626239 | 0.809746 | -10.872714 | 1.163833 | 1.330621 | 1.64618 | -11.499189 | 0.00247 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.419262571827183, 0.0709469393768139, -1.598299435368182], [-0.4830586987909696, 4.393809784998145, -1.5964852533781633], [-0.0248503570346313, -0.0293832248878081, 7.118550372652698]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.499964258042073, 0.0018008662385693363, -1.5888051623136825], [-0.5625533018105648, 4.463628753088063, -1.589234512294623], [0.030634990940808293, 0.029824797774972753, 7.232600215997391]], "pbc": [true, true, true], ... | 1.380211 | 1.64618 | [
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-0.015682... | 1 | 1 | 2.056465 | 2.489156 | 1.982168 | 2.460565 | mattergen | mattergen_base |
mtgn_656917_Na2Hg1Te2 | Na2 Hg1 Te2 | Na4 Hg2 Te4 | C2/m | 12 | 0.000415 | 2026-01-31 05:36:48 | 1,064 | 3.888091 | 3.464337 | 3.374941 | 0.423754 | 0.089396 | 0.51315 | 0.51315 | -12.105102 | 0.301588 | 0.225685 | 0.395133 | -12.293427 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.865825676099426, 0.0328003002572217, 1.2338953766451939], [1.2251840447446969, 4.730272980933478, 1.2402591176358961], [0.0326417538401914, 0.0048061159321748, 6.866758607235156]], "pbc": [true, true, true], "a": 5.01... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.016368734021824, 0.280865518065342, 0.8632577908867776], [1.4618713964228225, 5.558253706960338, 1.0955487725045774], [-0.4088104548599298, -0.04126462253957345, 6.456428815113825]], "pbc": [true, true, true], "a": 5.... | 0.307469 | 0.395133 | [
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0.02547... | 1 | 1 | 0.763251 | 0.450599 | 0.807089 | 0.577289 | mattergen | mattergen_base |
mtgn_6120061_ | Li2 I2 | Li2 I2 | P6_3mc | 186 | 0.000011 | 2026-01-31 01:34:59 | 1,064 | 1.918361 | 1.918257 | 1.927307 | 0.000104 | 0.00905 | 0.008945 | 0.00905 | -11.767226 | 0.00318 | 0.00318 | 0.003269 | -11.78112 | 0.001632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.478116597121107, 0.0017518982353451, -0.0035778596142081], [-2.2396410413519563, 3.8747502018667084, 0.0002373590502932], [0.0003338618689428, 0.0006776217294618, 7.237167254463586]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.586301699386438, 0.0012956616958937637, -0.0031060206134494134], [-2.2941798201252124, 3.968778350407394, -0.0003781831187202573], [0.0012222533385740813, 3.961943541490094e-05, 7.364561507092458]], "pbc": [true, true... | 0.00321 | 0.003269 | [
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0.033309892... | 1 | 1 | 0.048173 | -0.010046 | 0.034793 | -0.005467 | mattergen | mattergen_base |
cd-251023-3038549ad7a54e328addd2e4af8ae76f | K1 Rb1 Sn1 As1 | K2 Rb2 Sn2 As2 | Amm2 | 38 | 0.008638 | 2026-01-31 04:12:34 | 1,064 | 3.45326 | 2.504263 | 2.947882 | 0.948996 | 0.443619 | 0.505377 | 0.948996 | -11.859108 | 0.26058 | 0.259298 | 0.982807 | -12.073313 | 0.008755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.214970259508142, 0.0009618727082764, -0.0306175519347486], [-0.0165521338262825, 5.108317684160131, -2.1256516170447264], [0.0111433596341446, -0.089338507991397, 6.9962539677595075]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.241725329558429,0.0,-0.03766926704021825],[-0.013876368115209994,5.0361249778608395,-2.0805496402702075],[0.0,0.0,7.0594168]],"pbc":[true,true,true],"a":4.24189259,"b":5.4489846900000005,"c":7.0594168,"alpha":112.44667156,"be... | 0.500895 | 0.982807 | [
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0.00711... | 1 | 1 | 0.951117 | 0.452196 | 0.941739 | 0.449945 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251119-b40432456bd04f80ac4451e2341811ed | Bi2 Sb1 | Bi2 Sb1 | P-3m1 | 164 | 0.008353 | 2026-01-31 01:13:09 | 1,064 | 0.547832 | 0.604895 | 0.698074 | 0.057063 | 0.09318 | 0.150242 | 0.150242 | -11.727079 | 2.44281 | 1.868341 | 4.669273 | -11.744576 | 0.006233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.512594798310821, 0.0081381555890093, -0.0294689622355304], [2.281818214202035, 3.895952700471157, -0.0294450003426178], [-0.0138241992186639, -0.0043844352407447, 5.597658022336038]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.578173041800506,0.0,-0.01814264170190592],[2.3078349276617502,3.954413671393142,-0.020654271309338466],[0.0,0.0,5.59568051]],"pbc":[true,true,true],"a":4.57820899,"b":4.57863693,"c":5.59568051,"alpha":90.25846263999999,"beta"... | 2.993475 | 4.669273 | [
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0.03946601473... | 1 | 1 | 0.483884 | 3.681372 | 0.449735 | 3.81209 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_613007_K1F3 | K1 F3 | K2 F6 | C2/m | 12 | -0.00143 | 2026-01-31 07:43:59 | 1,064 | 1.533419 | 2.262513 | 2.349225 | 0.729094 | 0.086712 | 0.815806 | 0.815806 | -12.429496 | 0.008641 | 0.031094 | 0.032564 | -12.702849 | 0.024064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.395195636837225, -0.0563197840698568, 1.5817986157002244], [2.2622321683607973, 3.7890756206058396, 0.8161258342909827], [0.6498864406164971, -0.5621727117750196, 4.884862893805513]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.395069115263052, -0.04340774089757643, 1.564838936314919], [2.26199368243209, 3.77310638967459, 0.8385649551268285], [0.565748730347499, -0.5188414070503728, 5.065068754968744]], "pbc": [true, true, true], "a": 4.6655... | 0.024099 | 0.032564 | [
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-0.2220... | 1 | 1 | 0.466136 | 0.104634 | 0.461765 | 0.105951 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_2850097_K1Li1Bi2 | K1 Li1 Bi2 | K3 Li3 Bi6 | R-3m | 166 | 0.007113 | 2026-01-31 04:49:34 | 1,064 | 3.701712 | 3.939025 | 2.720758 | 0.237313 | 1.218267 | 0.980954 | 1.218267 | -11.768459 | 2.8967 | 3.136068 | 1.506694 | -12.099247 | 0.025962 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.870312052013977, -0.0017900556168669, 1.9746499010154175], [2.042943994977889, 4.426112381959593, 1.9542340900032], [0.0939639155435989, 0.0208811241424197, 6.888555418461441]], "pbc": [true, true, true], "a": 5.25539... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.730785689123004, -5.228617340671774e-05, 1.89621299010579], [1.9756419329648178, 4.299508305877628, 1.9012508244363466], [-0.016365304090462027, -0.01003440673637411, 6.883225803710305]], "pbc": [true, true, true], "a... | 2.513154 | 3.136068 | [
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-0.0230... | 1 | 1 | 0.526866 | 1.308304 | 0.609945 | 1.429878 | mattergen | mattergen_base |
mtgn_4195473_MgHgSe2 | Mg1 Hg1 Se2 | Mg1 Hg1 Se2 | P3m1 | 156 | 0.00234 | 2026-01-31 00:51:58 | 1,064 | 3.066959 | 3.06564 | 2.619803 | 0.00132 | 0.445836 | 0.447156 | 0.447156 | -11.506991 | 0.654247 | 0.651495 | 0.12478 | -11.71278 | 0.00511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284068079730632, 0.004184516097017, 0.0003794343956536], [-2.145325996894252, 3.709702020819102, -0.0014630683976433], [0.0005745093912578, 0.0016784701568173, 6.942927691744241]], "pbc": [true, true, true], "a": 4.28... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.362831064280828, 0.005104979183020406, 0.001700992013495508], [-2.184039291873205, 3.7789425734988766, -0.002450687057582392], [0.00274283796218381, 0.0010954502912881633, 6.975521043200504]], "pbc": [true, true, true... | 0.476841 | 0.654247 | [
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0.0360920... | 1 | 1 | 0.137728 | 0.171986 | 0.131978 | 0.207807 | mattergen | mattergen_base |
cd-251023-117b0d5873934ae1a18b8d0a3a94c718 | Rb2 Bi1 Sb1 | Rb4 Bi2 Sb2 | Amm2 | 38 | 0.000927 | 2026-01-30 22:23:52 | 1,064 | 1.681926 | 2.379675 | 2.717518 | 0.697749 | 0.337843 | 1.035593 | 1.035593 | -11.371449 | 0.889367 | 0.190404 | 0.234534 | -11.392202 | 0.005886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.72820894320271, 0.0030020556634554, -0.0120443557535461], [-0.0099698044020698, 5.3778776489771944, -2.339885251790916], [0.0027027401065722, -0.1040017250410449, 7.1596866307754015]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.659615675328293,0.0,-0.014346172056243877],[-0.012084244077712405,5.362779066319623,-2.341201391049716],[0.0,0.0,7.40171107]],"pbc":[true,true,true],"a":4.65963776,"b":5.851561270000001,"c":7.40171107,"alpha":113.584341719999... | 0.438102 | 0.889367 | [
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-0.06710348... | 1 | 1 | 0.60011 | 0.418841 | 0.591771 | 0.402345 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3693146_Na1Li2Sb1 | Na1 Li2 Sb1 | Na4 Li8 Sb4 | Fm-3m | 225 | 0.000001 | 2026-01-30 23:03:41 | 1,064 | 3.420205 | 3.420731 | 3.421389 | 0.000526 | 0.000658 | 0.001185 | 0.001185 | -11.553127 | 0.039998 | 0.040006 | 0.040057 | -11.537134 | 0.000194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.103324851408847, 0.0051304357820601, 2.3647403219790326], [1.3659973797738032, 3.8704816093609993, 2.363222600058679], [0.0045101993555212, 0.0045583763135344, 4.737097300466539]], "pbc": [true, true, true], "a": 4.73... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.193357991811267, 0.0039060089169777757, 2.416639771827607], [1.3950271749380165, 3.9548820945301437, 2.4145366627913902], [0.004396320086903585, 0.003831081509737189, 4.8414318323101195]], "pbc": [true, true, true], "... | 0.04002 | 0.040057 | [
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-0... | 1 | 1 | 0.232372 | 0.196834 | 0.214715 | 0.103414 | mattergen | mattergen_base |
mtgn_6128526_ | Li1 Tl1 Bi2 | Li1 Tl1 Bi2 | P4/mmm | 123 | 0.002685 | 2026-01-31 07:45:21 | 1,064 | 2.813549 | 2.813929 | 3.922195 | 0.00038 | 1.108266 | 1.108646 | 1.108646 | -12.675672 | 2.980933 | 2.980939 | 6.026816 | -12.732023 | 0.01402 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.378170354954782, -0.0010328595274903, 0.0034286153531313], [0.0028862359561395, 3.378222144159408, 0.0010623608386944], [-0.007294022551414, -0.0020385984672608, 9.502915423659859]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.429640909684249, -0.001085670735883222, 0.004508905846934832], [0.0028925862220776605, 3.429086532257533, 0.00138421721591006], [-0.004583847636111259, -0.0012417341431332112, 9.737399536746155]], "pbc": [true, true, ... | 3.996229 | 6.026816 | [
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0.0085... | 1 | 1 | 0.816257 | 2.737711 | 0.639907 | 2.725362 | mattergen | mattergen_base |
mtgn_1308969_Na1Zn1Cd1Sn2 | Na1 Zn1 Cd1 Sn2 | Na2 Zn2 Cd2 Sn4 | I-4m2 | 119 | 0.007509 | 2026-01-31 01:24:25 | 1,064 | 2.674937 | 2.459986 | 4.308076 | 0.214951 | 1.84809 | 1.633139 | 1.84809 | -11.090772 | 1.542429 | 1.874442 | 1.459596 | -11.758472 | 0.002588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.307069673070925, 0.0178215141645846, -1.528740041350003], [-0.5187470859530241, 4.274204967543841, -1.5315658005325445], [0.0139027838659639, 0.0182318193636232, 6.949300260512951]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.414028542583329, 0.00016309845051788908, -1.555606865739769], [-0.5508891371002349, 4.377432456984089, -1.5621761443132907], [0.011962099161199446, 0.01009616309846013, 7.065171860246447]], "pbc": [true, true, true], ... | 1.625489 | 1.874442 | [
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0.0008344... | 1 | 1 | 1.343821 | 2.31323 | 1.328946 | 2.321933 | mattergen | mattergen_base |
mtgn_6049751_ | Tl1 Cd2 Sn2 | Tl2 Cd4 Sn4 | I4/mmm | 139 | 0.00767 | 2026-01-31 03:11:52 | 1,064 | 5.438612 | 5.46196 | 6.39867 | 0.023348 | 0.93671 | 0.960058 | 0.960058 | -11.225929 | 1.595242 | 1.60306 | 1.508235 | -11.920273 | 0.003519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.60352288226046, -0.0016959891553936, -1.6675980470809257], [-0.6038390158357007, 4.560555170841792, -1.6718539596903654], [-0.0076186830333695, -0.0012524637911441, 7.12913039002905]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.606833139468121, -0.0002513909499642008, -1.6732155248931624], [-0.6036539567966922, 4.564431063829789, -1.679729650535386], [0.00598304179136969, 0.010801762073318687, 7.190726776260869]], "pbc": [true, true, true], ... | 1.568846 | 1.60306 | [
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mtgn_3505510_Na1In1Bi2 | Na1 In1 Bi2 | Na1 In1 Bi2 | P4/mmm | 123 | 0.001118 | 2026-01-31 05:52:46 | 1,064 | 4.357455 | 4.356557 | 5.847589 | 0.000898 | 1.491032 | 1.490134 | 1.491032 | -12.228925 | 4.174328 | 4.174661 | 1.854157 | -12.343079 | 0.000283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7844078533248915, 0.0023953565140952, -0.0019030675414579], [-0.002539872040522, 4.784527443704162, -0.0023510959432473], [0.0030216608902182, 0.0029917054459824, 5.006224942730406]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.904365841332342, 0.003737330655149122, -0.002068198808311731], [-0.0013218267764240903, 4.9051581019937025, -0.002257952838641508], [0.002909224823534349, 0.0031526726456377833, 4.975786911813163]], "pbc": [true, true... | 3.401049 | 4.174661 | [
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mtgn_6075940_ | Cs1 F3 | Cs3 F9 | R-3m | 166 | 0.001323 | 2026-01-31 06:51:40 | 1,064 | 1.558601 | 1.443402 | 2.246826 | 0.115199 | 0.803424 | 0.688225 | 0.803424 | -12.226362 | 0.006031 | 0.003118 | 0.020651 | -12.463865 | 0.03674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.611399456150068, 0.0100403799017672, 1.8828393436662643], [1.9161966451980057, 4.199878288737368, 1.8913441290264261], [0.2289513346900522, 0.1752188594634069, 5.970085183362281]], "pbc": [true, true, true], "a": 4.98... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.497711146746698, 0.003042766833051587, 1.8426882654318326], [1.870198540535394, 4.092399670220881, 1.8329108914357601], [-0.019681361292400917, -0.010620984663540533, 6.437699651090481]], "pbc": [true, true, true], "a... | 0.009933 | 0.020651 | [
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-0.24... | 1 | 1 | 0.795346 | 0.092839 | 0.766335 | 0.082226 | mattergen | mattergen_base |
cd-251023-de3fbd0801c84a8b82ea7a6af4784098 | Rb2 As1 Pb1 | Rb4 As2 Pb2 | Imm2 | 44 | 0.000032 | 2026-01-30 22:48:27 | 1,064 | 3.650431 | 2.847829 | 2.779872 | 0.802602 | 0.067957 | 0.870559 | 0.870559 | -11.181703 | 0.380585 | 0.446463 | 0.377607 | -11.484694 | 0.017456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1169218055123125, -0.0020460232697989, 1.3943096384012827], [1.3171667775257405, 5.964625897830286, 2.883183194199632], [0.0105621653896448, 0.1183297799050602, 6.753317787257686]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.108244388616779,0.0,1.3950163127888895],[1.3493126934776325,6.03414812092653,2.790113273514168],[0.0,0.0,6.78784334]],"pbc":[true,true,true],"a":4.33863371,"b":6.783533030000001,"c":6.78784334,"alpha":65.7130475,"beta":71.244... | 0.401552 | 0.446463 | [
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-0.0... | 1 | 1 | 0.632042 | 0.745723 | 0.627528 | 0.732605 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3680505_Li1Mg1Sn2 | Li1 Mg1 Sn2 | Li1 Mg1 Sn2 | P4/mmm | 123 | 0.000829 | 2026-01-31 05:49:03 | 1,064 | 2.760118 | 3.067278 | 3.067024 | 0.30716 | 0.000255 | 0.306905 | 0.30716 | -11.985047 | 0.876158 | 2.751381 | 2.751479 | -12.337377 | 0.000064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212559956273161, 0.0009213453475528, -0.0006388206550449], [-0.0009331724495028, 4.575225494458129, 0.0003174774397609], [0.0006687090455994, -0.0008911288922451, 4.575263791340674]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.198336073382587, 0.0009449477360893117, -0.0005868118137902425], [-0.000929575759515423, 4.68377228638355, 0.0004399395691433693], [0.0007382499850376406, -0.0007973161542539994, 4.683691118625763]], "pbc": [true, tru... | 2.126339 | 2.751479 | [
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0.0732... | 1 | 1 | 0.485219 | 2.239155 | 0.448323 | 2.319374 | mattergen | mattergen_base |
cd-251023-da843913df1545a2b7be85a715804e2b | Cs1 Rb1 Sb2 | Cs2 Rb2 Sb4 | Amm2 | 38 | 0.000242 | 2026-01-31 02:10:43 | 1,064 | 2.621035 | 2.123129 | 2.654017 | 0.497906 | 0.530888 | 0.032982 | 0.530888 | -11.725999 | 0.285879 | 0.183244 | 0.114487 | -11.751565 | 0.007813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665752192707718, -0.0038640330312975, -0.0058038815027942], [0.0009233882744326, 5.478320394362685, -2.3403315440510473], [-0.0106847647963474, -0.1176089523498816, 7.243848090623463]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.613491754524923,0.0,0.001118045755608958],[0.0019574308260629156,5.433328234735818,-2.3429813359990064],[0.0,0.0,7.52549741]],"pbc":[true,true,true],"a":4.613491889999999,"b":5.91697736,"c":7.52549741,"alpha":113.326861850000... | 0.194537 | 0.285879 | [
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mtgn_6082563_ | Sr1 O1 | Sr4 O4 | Fm-3m | 225 | 0.000009 | 2026-01-31 04:25:01 | 1,064 | 2.009058 | 2.009083 | 2.009058 | 0.000025 | 0.000025 | 0 | 0.000025 | -12.04917 | 0.003559 | 0.003559 | 0.003559 | -12.096706 | 0.000355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.161572473152833, 0.0030178132569798, 1.8269664161504513], [1.049655032524133, 2.9819249254564104, 1.8277013071183807], [-0.0011207819336039, -0.0015535134620371, 3.6516139971383894]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1901172464481222, 0.0025011128436456154, 1.844084445672067], [1.0585699706477758, 3.0089903248616716, 1.8449107898448933], [-0.0009393174431908837, -0.0013281189952975346, 3.6854967903318228]], "pbc": [true, true, tru... | 0.003559 | 0.003559 | [
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0.0... | 0 | 0 | -0.009416 | -0.154907 | -0.012546 | -0.160303 | mattergen | mattergen_base |
mtgn_6218416_ | Rb1 Li2 As1 | Rb3 Li6 As3 | R-3m | 166 | 0.001547 | 2026-01-31 00:56:18 | 1,064 | 2.760952 | 2.752942 | 2.935452 | 0.00801 | 0.18251 | 0.1745 | 0.18251 | -11.722204 | 0.185896 | 0.170854 | 0.105742 | -11.717916 | 0.007221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.163614889080463, -0.0006743783691717, 1.5327503666359263], [1.8002738062128651, 3.753851758973603, 1.5331536639311294], [-0.0077266383149506, -0.0046769563902364, 6.445984103874121]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.202100031474937, -0.0006159330464185223, 1.546190938028361], [1.8171199643621152, 3.7888697431583735, 1.5461971456084322], [0.019922615497507432, 0.012041039469480078, 6.42719269285041]], "pbc": [true, true, true], "a... | 0.154164 | 0.185896 | [
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mtgn_1365419_Na1Tl1Sb2 | Na1 Tl1 Sb2 | Na1 Tl1 Sb2 | P1 | 1 | 0.003455 | 2026-01-31 07:07:16 | 1,064 | 5.608528 | 5.496336 | 5.659834 | 0.112192 | 0.163498 | 0.051306 | 0.163498 | -12.365793 | 2.539053 | 2.800538 | 3.270202 | -12.486733 | 0.050516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.869587151655451, -0.0023552917087488, 1.2267693784353737], [-0.6829853758626635, 4.932657034473796, 2.126635569939966], [-0.050957840114624, -0.0577860243713455, 6.269999016068229]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8481173892710845, -0.020496298998098333, 1.2882399220703444], [-0.6833795942041453, 4.955143777901166, 2.1676866251529545], [-0.039328337598712265, -0.11268127569657609, 6.538628304333646]], "pbc": [true, true, true],... | 2.869931 | 3.270202 | [
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mtgn_655888_K1Li1Ag1Sb1 | K1 Li1 Ag1 Sb1 | K3 Li3 Ag3 Sb3 | R3m | 160 | 0.008155 | 2026-01-30 23:51:26 | 1,064 | 3.033603 | 3.056308 | 2.828212 | 0.022705 | 0.228096 | 0.205391 | 0.228096 | -11.404048 | 0.424792 | 0.433611 | 0.134095 | -11.614034 | 0.036894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.460862966558363, 0.0009088908071266, 1.701033459920005], [1.9054245906109966, 4.032819943269427, 1.7004015169611206], [0.0028558671811909, 0.0046750170879435, 6.675702150891681]], "pbc": [true, true, true], "a": 4.774... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.46038228498885, 0.00042767910476965664, 1.7034214089602557], [1.9048901194956176, 4.03354303599837, 1.702509677241072], [-0.02124230700196424, -0.011051030125830587, 6.748192075701083]], "pbc": [true, true, true], "a"... | 0.330833 | 0.433611 | [
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mtgn_741427_Rb1Tl1Sb2 | Rb1 Tl1 Sb2 | Rb1 Tl1 Sb2 | Pmm2 | 25 | 0.00807 | 2026-01-31 06:06:19 | 1,064 | 4.48688 | 4.524207 | 3.077488 | 0.037326 | 1.446719 | 1.409393 | 1.446719 | -12.208157 | 1.655716 | 2.327734 | 0.19191 | -12.374208 | 0.011687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.447943492720078, -0.0047629653528573, 0.0012853942047418], [0.0033319422954041, 5.380580196285508, 0.0042929540031236], [-0.0069888949684858, -0.0101566084305066, 6.419171731370817]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406219992147163, -0.0040050988691536565, 0.0031294813829994615], [0.004346852980679005, 5.526714927867599, 0.005751949853643273], [-0.004335055919230462, -0.008778846569045587, 6.575294811144469]], "pbc": [true, true,... | 1.391787 | 2.327734 | [
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mtgn_3249324_Na1In1Sn1Bi1 | Na1 In1 Sn1 Bi1 | Na1 In1 Sn1 Bi1 | Pmmm | 47 | 0.006404 | 2026-01-31 06:07:19 | 1,064 | 3.062841 | 5.007233 | 4.765987 | 1.944392 | 0.241246 | 1.703146 | 1.944392 | -12.123332 | 3.315402 | 4.28573 | 2.55414 | -12.396368 | 0.000112 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.788544507122192, -2.41329196317e-05, 0.0003833971912266], [-0.000265553687054, 4.524590201837259, -0.0001459994450121], [0.0002685309429709, -0.0008167998861506, 5.023544671231855]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.809546083043451, 6.766318337815835e-05, 7.929870799379171e-05], [-0.00017770951134785196, 4.7826494337280145, 0.00039544047767804734], [-5.372398919988491e-05, -0.0002467019182169863, 5.083435966832521]], "pbc": [true... | 3.385091 | 4.28573 | [
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cd-251023-4b6ec93b36b943c8896b5049c4e9d352 | Cs1 K1 Sb2 | Cs2 K2 Sb4 | Amm2 | 38 | 0.001809 | 2026-01-31 02:54:54 | 1,064 | 2.355381 | 2.36662 | 2.706905 | 0.011239 | 0.340285 | 0.351524 | 0.351524 | -11.8291 | 0.387708 | 0.106249 | 0.168329 | -11.891691 | 0.016993 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617869326518612, 0.0005980921348305, -0.0040362638227171], [-0.002175257604708, 5.384637449906551, -2.1472017386625954], [0.0042361998112543, -0.2277578762439879, 7.257460771722108]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.65521127536579,0.0,-0.006873646378345427],[-0.0015147333583540757,5.213956233006572,-2.0781019497678472],[0.0,0.0,7.57734979]],"pbc":[true,true,true],"a":4.65521635,"b":5.6128290199999995,"c":7.57734979,"alpha":111.7305088399... | 0.220762 | 0.387708 | [
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-0.0... | 1 | 1 | 0.557805 | 0.375837 | 0.521225 | 0.361011 | crystal-diffusers | test_08-25_11-04/epoch=104-step=1680.ckpt |
cd-251124-ade8006f0d4d49289354d2c4d2893979 | Ge1 Se2 | Ge1 Se2 | P-4m2 | 115 | 0.004233 | 2026-01-31 05:24:10 | 1,064 | 3.020172 | 3.017777 | 3.465566 | 0.002395 | 0.447789 | 0.445395 | 0.447789 | -12.088495 | 0.286772 | 0.285972 | 0.616321 | -12.298897 | 0.050376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7040325786450774, 0.0074862288062705, 0.0252590306883119], [0.0142153112712182, 3.7037019188582017, 0.0286221320728084], [0.0049106775796122, 0.0058039758061868, 5.91225828135331]], "pbc": [true, true, true], "a": 3.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7228671486245966,0.0,0.02674428359988572],[0.006774163260795034,3.7209899252228453,0.03063275355160422],[0.0,0.0,6.60333667]],"pbc":[true,true,true],"a":3.72296321,"b":3.7211221800000005,"c":6.60333667,"alpha":89.52832849,"be... | 0.396355 | 0.616321 | [
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0.02248532... | 1 | 1 | 0.076823 | 0.507492 | 0.178607 | 0.496298 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251119-b2bca0aa431d490a9a51dc216b6e76e0 | K1 Na1 Hg1 Te2 | K1 Na1 Hg1 Te2 | P3m1 | 156 | 0.002759 | 2026-01-31 06:10:37 | 1,064 | 2.941803 | 3.291526 | 3.0181 | 0.349723 | 0.273426 | 0.076297 | 0.349723 | -12.234443 | 0.466805 | 0.517055 | 0.339601 | -12.375935 | 0.009761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.877265494204168, -0.0082309048199868, -0.002034348752738], [2.439713895526248, 4.225039356361435, -0.0066215970750544], [-0.0004743614022565, 0.0050153852085256, 8.250165675185682]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.971560309976289,0.0,-0.0017838257916437384],[2.4941714236406303,4.321370806537133,-0.009196645962855693],[0.0,0.0,8.38705672]],"pbc":[true,true,true],"a":4.97156063,"b":4.989511130000001,"c":8.38705672,"alpha":90.1056074,"bet... | 0.441154 | 0.517055 | [
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0.027295... | 1 | 1 | 0.618009 | 0.190143 | 0.653812 | 0.213243 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_2892279_K1Mg1Sn2 | K1 Mg1 Sn2 | K1 Mg1 Sn2 | P4/mmm | 123 | 0.009549 | 2026-01-30 22:29:38 | 1,064 | 1.303772 | 1.303545 | 4.080275 | 0.000227 | 2.77673 | 2.776503 | 2.77673 | -10.883341 | 3.60665 | 3.608314 | 0.135077 | -11.405317 | 0.01148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8371264737960042, -7.34560406684e-05, 0.0008539296435313], [0.0001209692336815, 3.8369664774672416, -0.0003036937910617], [-0.0007406220464357, -0.0004745106390007, 7.879519884476163]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.861980531959039, -3.718354934264125e-05, 0.0014371702588835303], [0.00015521311007529726, 3.8599292078842327, -0.000543450631265289], [0.00037520811066040817, -0.0009466062770732153, 8.139061434035355]], "pbc": [true,... | 2.450013 | 3.608314 | [
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0.0450441... | 1 | 1 | 0.878454 | 1.325003 | 0.828517 | 1.301906 | mattergen | mattergen_base |
cd-251023-668ae1df97ed48f8b850a299756a5846 | Cs1 K1 Te2 | Cs1 K1 Te2 | P-6m2 | 187 | 0.001206 | 2026-01-31 00:25:28 | 1,064 | 1.962528 | 1.961508 | 2.661227 | 0.001021 | 0.69972 | 0.698699 | 0.69972 | -11.634518 | 0.065706 | 0.064899 | 0.07893 | -11.664406 | 0.017972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.781265940542909, -0.0075398832978939, -0.0060500921549434], [-2.890897522046329, 5.001182699576323, 0.0038399411608146], [9.88715779665e-05, -0.00229325729712, 6.893838095874178]], "pbc": [true, true, true], "a": 5.78... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.883269107027153,0.0,-0.005773585652944544],[-2.935340618230675,5.062943372458772,0.005353448322938562],[0.0,0.0,6.55951752]],"pbc":[true,true,true],"a":5.88327194,"b":5.852319949999999,"c":6.55951752,"alpha":89.9475883,"beta"... | 0.069845 | 0.07893 | [
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-0.03... | 1 | 1 | 0.568265 | 0.23589 | 0.550892 | 0.216063 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_6169091_ | Na2 Sn1 Bi1 | Na2 Sn1 Bi1 | P4/mmm | 123 | 0.007701 | 2026-01-30 22:31:50 | 1,064 | 1.777631 | 1.776678 | 2.640878 | 0.000954 | 0.8642 | 0.863247 | 0.8642 | -11.314698 | 3.990535 | 3.988231 | 0.178426 | -11.441065 | 0.000069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.748580337504286, -0.0039005757937021, 0.0021845231503298], [0.0048926725462902, 4.7482160462798495, 0.0026045982783352], [-0.0021039755411938, -0.002357882782325, 4.719575851052598]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.869137989003391, -0.003944815065449683, 0.0025042122926658807], [0.005071197294834045, 4.86813380541371, 0.0029014772292848636], [-0.001927193974994255, -0.0022280211802025735, 4.911351205308511]], "pbc": [true, true,... | 2.719064 | 3.990535 | [
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0.01... | 1 | 1 | 1.993973 | 2.821539 | 1.451222 | 2.73124 | mattergen | mattergen_base |
mtgn_3162790_K1Na1Cd1Sn2 | K1 Na1 Cd1 Sn2 | K2 Na2 Cd2 Sn4 | Imm2 | 44 | 0.008672 | 2026-01-31 04:55:52 | 1,064 | 3.830539 | 3.581172 | 4.345818 | 0.249367 | 0.764646 | 0.515279 | 0.764646 | -11.575301 | 1.903688 | 2.098307 | 3.189503 | -12.16705 | 0.006756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.366527671521959, -0.0181646626920997, -1.4298239194226436], [-0.553892175089772, 4.760801860410078, -1.7692935135563146], [0.0119077561931417, 0.0197789676090199, 7.418315078920353]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6865119052718685, -0.02062750268306834, -1.5302976195068743], [-0.5516792074566196, 4.721345781181249, -1.75413041579286], [-0.16167364822657979, 0.018381407124359646, 7.405764224030777]], "pbc": [true, true, true], "... | 2.397166 | 3.189503 | [
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mtgn_3572980_K1Na1Sb2 | K1 Na1 Sb2 | K2 Na2 Sb4 | Imm2 | 44 | 0.002316 | 2026-01-31 04:16:04 | 1,064 | 3.81131 | 2.381383 | 3.19998 | 1.429927 | 0.818596 | 0.61133 | 1.429927 | -11.910401 | 0.301799 | 0.335687 | 0.803349 | -12.073801 | 0.014348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.981060890687236, -0.0023693369931434, -1.1969942339336375], [-0.5716338445769151, 4.828622343334977, -1.916123189701006], [-0.0253921373000382, 0.0270537603749347, 7.182104444452803]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.17150077419228, -0.002560654772181895, -1.2527902086615634], [-0.5697458247786145, 4.797579521995024, -1.9078117812854931], [-0.10614140960223731, 0.0573899303182782, 7.251937299572362]], "pbc": [true, true, true], "a... | 0.480278 | 0.803349 | [
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cd-251023-a1f0f31882564cf7a560cdc1af1b3f60 | K1 Na1 Te2 | K1 Na1 Te2 | P-6m2 | 187 | 0.006894 | 2026-01-31 00:46:14 | 1,064 | 2.05863 | 2.059335 | 3.062766 | 0.000705 | 1.003431 | 1.004136 | 1.004136 | -11.631152 | 0.012484 | 0.01265 | 0.111517 | -11.678602 | 0.005777 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.175315449142512, 0.0029492906652651, -0.016902589730337], [-2.58363363293493, 4.4881804506595575, 0.021655189693639], [0.0191482605846467, -0.0236427361239491, 6.434358419172928]], "pbc": [true, true, true], "a": 5.17... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.207915189553212,0.0,-0.032865438043080154],[-2.6024428068277254,4.524393511591618,0.046640774505304634],[0.0,0.0,6.53736884]],"pbc":[true,true,true],"a":5.20801889,"b":5.219676289999999,"c":6.53736884,"alpha":89.4880228299999... | 0.04555 | 0.111517 | [
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0.012653... | [
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0.0142235... | 1 | 1 | 0.905291 | 0.437413 | 0.998239 | 0.487964 | crystal-diffusers | test_08-25_11-04/epoch=94-step=1520.ckpt |
cd-251023-ed6734a7f49d435fb74595113a25a1ab | Rb2 Ge1 Sb1 | Rb4 Ge2 Sb2 | Imm2 | 44 | 0.006707 | 2026-01-31 00:55:12 | 1,064 | 3.60648 | 3.00404 | 2.87439 | 0.60244 | 0.12965 | 0.732091 | 0.732091 | -11.4448 | 0.158118 | 0.401443 | 0.302516 | -11.697966 | 0.030755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.999491766824151, -0.002541449211108, 1.3548909078044074], [1.2344346084626272, 5.905650793786266, 2.972277355313603], [-0.0529610958570646, 0.0726247991018447, 6.72672235617313]], "pbc": [true, true, true], "a": 4.222... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0812316421708905,0.0,1.3820441629483564],[1.3054197198689168,5.918075763838092,2.907976792671877],[0.0,0.0,6.70225724]],"pbc":[true,true,true],"a":4.30888591,"b":6.72190973,"c":6.70225724,"alpha":64.3665803,"beta":71.29214734... | 0.287359 | 0.401443 | [
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-0.... | 1 | 1 | 0.774982 | 0.424085 | 0.75595 | 0.417442 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-308801eb723843e2abd9656a8bac7641 | Na1 Mg1 Te1 I1 | Na1 Mg1 Te1 I1 | P3m1 | 156 | 0.008041 | 2026-01-31 00:39:21 | 1,064 | 2.323983 | 2.324176 | 2.238247 | 0.000194 | 0.085929 | 0.085736 | 0.085929 | -11.578393 | 0.009811 | 0.00981 | 0.007104 | -11.682016 | 0.011307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4780566553918675, -0.0034326646967358, -0.0039147286732066], [-2.235423242601755, 3.878678959462974, 0.0150596254300281], [-0.0021720071084131, -0.0107059273571454, 7.522525426165272]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.567881252891035,0.0,-0.002698554952097579],[-2.277221302436465,3.956533333710493,0.02039945989762053],[0.0,0.0,7.70402788]],"pbc":[true,true,true],"a":4.56788205,"b":4.56511873,"c":7.70402788,"alpha":89.74397011,"beta":90.033... | 0.008908 | 0.009811 | [
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0.027... | [
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0.031582... | 1 | 1 | 0.072075 | 0.010022 | 0.086727 | 0.015922 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_740094_Rb1Na1Sb2 | Rb1 Na1 Sb2 | Rb2 Na2 Sb4 | C2/m | 12 | 0.003287 | 2026-01-31 03:28:39 | 1,064 | 3.986546 | 2.982956 | 3.048735 | 1.003591 | 0.065779 | 0.937812 | 1.003591 | -11.861936 | 0.238226 | 0.644612 | 0.256287 | -11.931768 | 0.019765 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212824363187004, -0.0019149786309877, -0.0026142780697707], [-2.1041182380288714, 5.172314859563089, -1.2942870645973175], [0.0066771603158723, 0.0477794133971169, 6.734776494226485]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.472628199734364, -0.0025265278319510118, -0.0033962032736232876], [-2.2345123414685966, 5.230330154474595, -1.5313038293383168], [0.0055613296934841835, -0.2844672929312278, 6.659057159165287]], "pbc": [true, true, tr... | 0.379708 | 0.644612 | [
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-0.0334... | 1 | 1 | 0.851199 | 0.425222 | 0.790147 | 0.417497 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_610144_K1Rb1Bi1Sb1 | K1 Rb1 Bi1 Sb1 | K2 Rb2 Bi2 Sb2 | Imm2 | 44 | 0.003447 | 2026-01-30 23:09:37 | 1,064 | 3.425496 | 2.487413 | 3.006597 | 0.938082 | 0.519184 | 0.418899 | 0.938082 | -11.347632 | 0.686163 | 0.544542 | 0.838406 | -11.517079 | 0.010177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2205658960698065, -0.0018539430585014, -1.4048208019981796], [-0.8345787950024804, 5.346197571926735, -2.5144336145041297], [0.022750599477891, 0.0212053467388958, 7.105674919636699]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.312076809183904, -0.002509889268375646, -1.436605786120452], [-0.8294633460537748, 5.30715944542477, -2.4991443071911776], [-0.00851252907675134, 0.06739271822642566, 7.171191970528004]], "pbc": [true, true, true], "a... | 0.689704 | 0.838406 | [
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cd-251023-8d6796b4c7424300974685306867b7ae | K2 Sb2 | K4 Sb4 | Cmcm | 63 | -0.000158 | 2026-01-31 04:44:02 | 1,064 | 2.542797 | 2.345589 | 2.784889 | 0.197208 | 0.4393 | 0.242092 | 0.4393 | -12.024148 | 0.511877 | 0.260745 | 0.346423 | -12.130823 | 0.00891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5751284344538075, -0.000166911019906, -0.0002454493943434], [0.0008076162423782, 5.0997831000891765, -2.1537214875467043], [-0.0018098921481023, -0.1591399185288609, 6.769788768019783]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.52352934026554,0.0,0.0010833814138674546],[0.0003588228771976466,5.0203875529815685,-2.1250950419126724],[0.0,0.0,7.05050625]],"pbc":[true,true,true],"a":4.52352947,"b":5.451634640000002,"c":7.05050625,"alpha":112.94260159,"b... | 0.373015 | 0.511877 | [
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-0.02223... | 1 | 1 | 0.827092 | 0.449158 | 0.763706 | 0.432879 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3659688_Cs1Cd1Ga2Sn1 | Cs1 Cd1 Ga2 Sn1 | Cs2 Cd2 Ga4 Sn2 | Imm2 | 44 | 0.008227 | 2026-01-31 05:12:12 | 1,064 | 3.418594 | 3.210827 | 3.32497 | 0.207767 | 0.114144 | 0.093623 | 0.207767 | -11.619051 | 4.105519 | 3.87394 | 3.092253 | -12.278139 | 0.005505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.472988094457413, -0.0003988199018617, -1.6243488724465551], [-0.6163808992242163, 4.571968609022204, -1.713292630407012], [-0.0252920433104833, -0.0472806506262803, 6.951077518390344]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630215602095006, -0.0006626861183752859, -1.6740882444721232], [-0.6187415177907306, 4.568829023345057, -1.7120189824919074], [-0.0723183775536271, -0.019380825440422, 7.0370019297785245]], "pbc": [true, true, true], ... | 3.69057 | 4.105519 | [
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-0.05... | 1 | 1 | 1.797313 | 1.658682 | 1.675334 | 1.583428 | mattergen | mattergen_base |
mtgn_985614_Ag2Te2 | Ag2 Te2 | Ag2 Te2 | Pmmn | 59 | 0.006867 | 2026-01-31 03:50:07 | 1,064 | 1.934652 | 2.481277 | 3.582003 | 0.546625 | 1.100726 | 1.647351 | 1.647351 | -11.768529 | 3.909204 | 0.795195 | 0.829606 | -11.98382 | 0.079856 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1727582123716727, -0.0037806639841177, 0.0134161462851483], [0.004745958036645, 4.465647424706792, 0.0165958933075665], [-0.0560662964530306, -0.0305121967101869, 7.030113825333374]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.121583943712722, -0.0033251482680761247, 0.014020177436774629], [0.005461770169692539, 4.60602422962584, 0.012937340731172935], [-0.059780610110150185, -0.04102237010612688, 8.308507600595709]], "pbc": [true, true, tr... | 1.844668 | 3.909204 | [
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0.079910802... | 1 | 1 | 0.83062 | 0.908186 | 1.304078 | 1.283171 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_726612_Cs3Rb1Sb2 | Cs3 Rb1 Sb2 | Cs6 Rb2 Sb4 | Cm | 8 | 0.005536 | 2026-01-31 16:42:31 | 1,064 | 2.84479 | 3.100583 | 2.94784 | 0.255793 | 0.152743 | 0.10305 | 0.255793 | -14.042739 | 0.496416 | 0.704142 | 0.415525 | -13.886336 | 0.025751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.644763147203797, 0.0038705479024296, -2.9266158219338685], [-1.1585267065343816, 7.52539334611535, -2.226853959643469], [0.0006848468740321, 0.0381317357884769, 6.907061750433316]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.652816615627986, 0.002553041441130055, -2.9310620629425665], [-1.0730907199147373, 7.63532245811243, -2.058689172378062], [-0.00037470721321545365, 0.19704938998056265, 6.915614714766448]], "pbc": [true, true, true], ... | 0.538694 | 0.704142 | [
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mtgn_6060922_ | Rb1 Sn2 Hg1 Pb1 | Rb2 Sn4 Hg2 Pb2 | Imm2 | 44 | 0.003135 | 2026-01-31 13:37:22 | 1,064 | 3.851863 | 3.912002 | 4.803356 | 0.06014 | 0.891354 | 0.951493 | 0.951493 | -13.025229 | 1.254211 | 1.515375 | 1.627092 | -13.650766 | 0.025272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.877808988176429, -0.009683737442683, -1.8379453926872504], [-0.7277433059653611, 4.766959992371785, -1.8757357402893464], [-0.0985274513618196, -0.0188846701340569, 7.086039128391229]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.860736858463189, 0.003140654124493947, -1.8381608756255685], [-0.7174019280541869, 4.786930413835807, -1.888883287566094], [0.07130288723729371, 0.16453977095054664, 7.5371483949126485]], "pbc": [true, true, true], "a... | 1.465559 | 1.627092 | [
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0.02228... | 1 | 1 | 1.69912 | 2.755961 | 1.697713 | 2.740873 | mattergen | mattergen_base |
cd-251109-24b157f4ea8a4516bb405fd2b5886efb | Cd1 Hg2 Se3 | Cd2 Hg4 Se6 | C2 | 5 | 0.000368 | 2026-01-31 18:13:35 | 1,064 | 3.565533 | 3.540433 | 3.784307 | 0.0251 | 0.243874 | 0.218774 | 0.243874 | -13.591925 | 1.184704 | 1.000782 | 0.607601 | -14.022511 | 0.001757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353176671236444, -0.0008447259468912, -0.0028451289094065], [2.189731708267041, 6.526630408357951, -3.070601984044942], [0.0006994637905621, -0.0017899412404953, 6.148098770311256]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4205265084169865,0.0,-0.0033922508937885474],[2.225252086117906,6.626956206550306,-3.1166445538743544],[0.0,0.0,6.24364398]],"pbc":[true,true,true],"a":4.42052781,"b":7.65387279,"c":6.24364398,"alpha":114.02896210999998,"beta... | 0.931029 | 1.184704 | [
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0.0232... | 1 | 1 | 0.210577 | 0.459534 | 0.235443 | 0.572964 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_2892546_Cs1Li1Cd1Sb2 | Cs1 Li1 Cd1 Sb2 | Cs2 Li2 Cd2 Sb4 | I-4m2 | 119 | 0.007236 | 2026-01-31 15:45:12 | 1,064 | 3.713365 | 3.804376 | 4.894337 | 0.091012 | 1.089961 | 1.180972 | 1.180972 | -13.763301 | 0.822542 | 0.801735 | 1.23646 | -13.828533 | 0.000431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.773798801555985, 0.0045217507974646, -1.9544744230711066], [-0.7951375612896446, 4.708586542377891, -1.9517342535799695], [0.0114329622718692, 0.0092214425808322, 6.841483865399919]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.875215314808013, 0.00048745691220834916, -1.9950697493649383], [-0.8154758892199971, 4.807705845506831, -1.9907431686198727], [-0.0480406119823188, -0.05897557212179519, 6.8376209850116005]], "pbc": [true, true, true]... | 0.953579 | 1.23646 | [
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-0... | 1 | 1 | 0.853538 | 0.456404 | 0.786824 | 0.435165 | mattergen | mattergen_base |
cd-251023-d14c535332a7436cb24bfd089b5933f3 | Tl2 As2 | Tl2 As2 | P-1 | 2 | 0.00228 | 2026-01-31 17:55:51 | 1,064 | 3.773801 | 5.055114 | 5.493944 | 1.281312 | 0.43883 | 1.720143 | 1.720143 | -13.725177 | 1.109584 | 1.600805 | 1.945488 | -14.005163 | 0.01504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5677177838248224, -0.0021059225820022, -0.0225443479278583], [-0.0162107465108832, 4.932101146728974, -2.07125238279363], [-0.002657056015551, 0.0003349151690122, 6.347688572542492]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7228885213791605,0.0,-0.021542722646214613],[-0.014340162781435666,4.813718534162597,-2.15182640170771],[0.0,0.0,6.57749257]],"pbc":[true,true,true],"a":3.72295085,"b":5.27280273,"c":6.57749257,"alpha":114.08548325000001,"bet... | 1.551959 | 1.945488 | [
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0.012845... | 1 | 6 | 1.225654 | 1.27284 | 1.261387 | 1.3508 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251104-906969cd3add40d19a4bdfb72f496aae | Rb1 Hg3 Te3 | Rb1 Hg3 Te3 | P1 | 1 | 0.003 | 2026-01-31 14:58:01 | 1,064 | 3.836379 | 3.828593 | 4.135151 | 0.007787 | 0.306558 | 0.298771 | 0.306558 | -12.921987 | 1.241131 | 1.2307 | 1.212217 | -13.70115 | 0.021649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.135889362100688, -0.0033143779821056, 2.167331391158537], [2.281582514291418, 4.016223741568601, 0.697754235708882], [-0.1118466862883312, -0.0047387826387977, 15.338546122386001]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.255946761738269,0.0,2.218827005363751],[2.346731620315776,4.134849967911068,0.7227388106751326],[0.0,0.0,15.48286406]],"pbc":[true,true,true],"a":4.79961208,"b":4.80900041,"c":15.48286406,"alpha":81.35633778,"beta":62.4648309... | 1.228016 | 1.241131 | [
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0.03849... | 1 | 1 | 0.64594 | 0.562602 | 0.649287 | 0.716982 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_3471508_Na1Sn1Bi2 | Na1 Sn1 Bi2 | Na1 Sn1 Bi2 | P4/mmm | 123 | 0.003366 | 2026-01-31 12:55:18 | 1,064 | 4.651521 | 3.840195 | 3.841787 | 0.811325 | 0.001591 | 0.809734 | 0.811325 | -13.382022 | 5.159646 | 5.930219 | 5.934309 | -13.564939 | 0.000283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.642244326044615, 2.73692389602e-05, 0.0004507611535808], [2.0620715877e-06, 4.938986040555581, -9.25551104778e-05], [-0.0003022391015191, 0.0001049241456997, 4.938220973566641]], "pbc": [true, true, true], "a": 4.6422... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.924324362080004, 1.36893701038007e-05, 0.0003934733342396454], [-1.1493004125078168e-05, 4.934412056380362, -8.735795149592962e-05], [-0.00038420272115817993, 0.00010990170577448496, 4.934548390970291]], "pbc": [true,... | 5.674725 | 5.934309 | [
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0.03676197... | 1 | 1 | 1.116493 | 4.06502 | 0.983882 | 4.142309 | mattergen | mattergen_base |
mtgn_3258809_Mg1Zn1Se2 | Mg1 Zn1 Se2 | Mg1 Zn1 Se2 | P3m1 | 156 | 0.001924 | 2026-01-31 13:57:00 | 1,064 | 2.674304 | 2.674304 | 2.599505 | 0 | 0.0748 | 0.0748 | 0.0748 | -13.465137 | 0.030045 | 0.030045 | 0.0206 | -13.700737 | 0.002817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.09303597540877, 0.0007395920264373, 0.0005029782465395], [-2.0481014961279125, 3.5441423314851948, 0.0004894884363736], [-0.0009243404515963, -0.0011018248232207, 6.706112457405982]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146614391491949, 0.0006077044306705963, 0.0003815720729477176], [-2.075034356165865, 3.591638472248598, 0.0011662906855397443], [-0.0011462329645671439, 3.21179915088958e-05, 6.791919159207377]], "pbc": [true, true, t... | 0.026897 | 0.030045 | [
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0.02652... | 1 | 1 | -0.002021 | 0.085372 | -0.002999 | 0.107812 | mattergen | mattergen_base |
mtgn_6131055_ | Rb2 Cd3 Sn2 | Rb2 Cd3 Sn2 | P-1 | 2 | 0.00768 | 2026-01-31 11:35:28 | 1,064 | 4.625857 | 3.627124 | 3.4121 | 0.998732 | 0.215024 | 1.213757 | 1.213757 | -12.43926 | 5.002155 | 3.92337 | 2.67328 | -13.375708 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.995527312973802, 0.0201312575980072, 0.0471735535806992], [-2.5056402282087187, 5.590718923117497, -3.469406880343192], [0.0826145069207083, -0.1657239774878747, 8.010413407561405]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998311323369377, 0.003172130404019651, 0.002471715851859765], [-2.498016642436033, 5.555022884263925, -3.074296062508596], [0.0018149035297532774, 0.5148089145660733, 8.248924951813116]], "pbc": [true, true, true], "a... | 3.866268 | 5.002155 | [
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mtgn_4118357_NaAs | Na2 As2 | Na4 As4 | Cmcm | 63 | -0.000003 | 2026-01-31 11:38:28 | 1,064 | 2.815844 | 2.393051 | 2.903972 | 0.422793 | 0.510921 | 0.088128 | 0.510921 | -13.365734 | 0.781009 | 0.612774 | 0.498851 | -13.427351 | 0.019336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8508091015834576, 0.0046739483563462, -0.0031180716447093], [-0.0065897808594703, 4.272436105327635, -1.9016422361791363], [0.0043166421610174, -0.0286735263274873, 5.704622177941708]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9906876981201855, 0.006245738639431129, -0.004155210720721166], [-0.004622907196853652, 4.254340609656586, -1.889012551434797], [0.002979988857881759, 0.027059009601077964, 5.791924732450518]], "pbc": [true, true, tru... | 0.630878 | 0.781009 | [
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0.02157240620... | 1 | 1 | 0.532894 | 0.558157 | 0.470127 | 0.556547 | mattergen | mattergen_base |
mtgn_744695_Sr1Tl1Te1I1 | Sr1 Tl1 Te1 I1 | Sr3 Tl3 Te3 I3 | R3m | 160 | 0.006256 | 2026-01-31 12:00:37 | 1,064 | 2.543938 | 2.544823 | 2.528556 | 0.000885 | 0.016266 | 0.015382 | 0.016266 | -13.34963 | 0.014839 | 0.014893 | 0.01402 | -13.447723 | 0.016054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.605227226762598, -0.0015226938713887, 1.3116496963720088], [2.1195704543424974, 4.0905200252001075, 1.3122297824599594], [-0.050513878069282, -0.0266893740446184, 8.896816030085363]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.643353910339956, -0.003769759553068327, 1.3239142521806428], [2.1353226762906985, 4.123828572810355, 1.3238343866363498], [0.007956924744964481, 0.0074514676456328335, 8.773312836240144]], "pbc": [true, true, true], "... | 0.014584 | 0.014893 | [
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0.04072... | 1 | 1 | 0.182035 | 0.147431 | 0.185819 | 0.147696 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_4014797_RbSn2HgBi | Rb1 Sn2 Hg1 Bi1 | Rb2 Sn4 Hg2 Bi2 | I4mm | 107 | 0.005502 | 2026-01-31 16:39:27 | 1,064 | 4.688227 | 4.642569 | 3.766624 | 0.045658 | 0.875945 | 0.921603 | 0.921603 | -13.26545 | 2.376378 | 2.352965 | 3.097363 | -13.891734 | 0.019751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.627540384214628, -0.0044498298880418, -1.859316392042971], [-0.7633195132069007, 4.564583787938687, -1.8620285278451156], [0.41835160886941, 0.5002753773913899, 7.671402139094382]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.760445016556253, 0.002240504760991977, -1.9210315295185223], [-0.7769858864438942, 4.684935873011627, -1.9200344501007294], [0.3876597030904061, 0.4694158532522299, 7.818166874742335]], "pbc": [true, true, true], "a":... | 2.608902 | 3.097363 | [
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0.0249214... | 1 | 1 | 0.878125 | 3.425567 | 0.834263 | 3.523311 | mattergen | mattergen_base |
cd-251023-9d7776da21304b8e89fe5dd585cbb9ba | K3 Te1 I1 | K3 Te1 I1 | P3m1 | 156 | 0.007319 | 2026-01-31 15:48:58 | 1,064 | 1.998119 | 1.998969 | 2.000724 | 0.000851 | 0.001755 | 0.002605 | 0.002605 | -13.662691 | 0.008808 | 0.00883 | 0.009821 | -13.821203 | 0.006327 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.930292876075548, 0.0106808958351521, 0.0058645802688209], [2.9514887943386623, 5.162670700686304, -0.0245983270110878], [-0.0047445286314331, 0.0283377059863504, 7.315624555535723]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.988572495846479,0.0,0.009791168026487863],[2.971016706928264,5.28346611959259,-0.04323939788004911],[0.0,0.0,7.38412501]],"pbc":[true,true,true],"a":5.988580499999999,"b":6.061668430000001,"c":7.38412501,"alpha":90.4087085999... | 0.009153 | 0.009821 | [
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0.001... | 1 | 1 | 0.233907 | 0.149509 | 0.216229 | 0.141906 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-83eb72d6f8684e86a1b37537c82a1c73 | Tl1 Ge1 I3 | Tl1 Ge1 I3 | P1 | 1 | 0.008802 | 2026-01-31 14:22:03 | 1,064 | 4.482856 | 2.809492 | 2.810191 | 1.673364 | 0.000699 | 1.672665 | 1.673364 | -13.443313 | 1.11942 | 0.044136 | 0.050744 | -13.66832 | 0.074283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.917481618300831, 0.0276420509060424, 0.0724565849483302], [0.0449682129365794, 6.013849425603974, 0.7315856185978523], [0.0298431648640331, -0.25484963695541, 5.976675648274996]], "pbc": [true, true, true], "a": 5.917... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.979868009509367,0.0,0.04884805631172577],[0.007584346223923571,6.298521245485217,1.0435134369604395],[0.0,0.0,6.33645173]],"pbc":[true,true,true],"a":5.9800675199999995,"b":6.384383110000001,"c":6.33645173,"alpha":80.59292355... | 0.404767 | 1.11942 | [
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0.04904736... | 1 | 1 | 0.093951 | 0.105392 | 0.063023 | 0.137651 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3445374_Ba1Na1Sn2Hg1 | Ba1 Na1 Sn2 Hg1 | Ba2 Na2 Sn4 Hg2 | I-4m2 | 119 | 0.003337 | 2026-01-31 13:30:53 | 1,064 | 4.136399 | 4.145423 | 5.2653 | 0.009024 | 1.119877 | 1.1289 | 1.1289 | -13.127618 | 1.968705 | 2.087326 | 3.835803 | -13.652261 | 0.001048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.61647946595883, 0.0016726351394827, -1.6613950611711998], [-0.5938057479579499, 4.580176275621014, -1.656814530879838], [0.0188289248253359, 0.0126597642409517, 7.304162554773423]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634050658665362, -0.0001428615446371074, -1.6660220303144258], [-0.5976609365572252, 4.5962033997769565, -1.6608408042544105], [0.05326888258441346, 0.05264570671327952, 7.420043050673377]], "pbc": [true, true, true],... | 2.630611 | 3.835803 | [
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0.03075... | 1 | 1 | 1.228679 | 1.829538 | 1.147177 | 1.837991 | mattergen | mattergen_base |
mtgn_6122424_ | Na1 Bi2 Pb1 | Na1 Bi2 Pb1 | P4/mmm | 123 | 0.000002 | 2026-01-31 10:44:15 | 1,064 | 6.166201 | 3.482062 | 3.485029 | 2.68414 | 0.002967 | 2.681173 | 2.68414 | -13.216125 | 2.697487 | 5.243 | 5.236442 | -13.356623 | 0.000373 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.80884360998323, 0.0003069905947302, -0.0001069651528412], [-0.0004973559696549, 4.950143964803219, -0.0010002717408464], [0.0001120535002721, -0.0002738170027274, 4.952359943771393]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.059025018342244, 0.00042271423369048664, -0.00011500968887489163], [-0.0003969378102133935, 4.954646284400141, -0.0002715194913975429], [0.00011654597036906001, 0.0004554732146223817, 4.954728405095415]], "pbc": [true... | 4.39231 | 5.243 | [
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-0.003296... | 1 | 1 | 1.393566 | 2.721493 | 1.180042 | 2.720492 | mattergen | mattergen_base |
mtgn_3070803_Tl1Sn1Te2 | Tl1 Sn1 Te2 | Tl3 Sn3 Te6 | R-3m | 166 | 0.000957 | 2026-01-31 14:05:47 | 1,064 | 6.032524 | 5.401061 | 4.867995 | 0.631463 | 0.533066 | 1.164529 | 1.164529 | -13.339316 | 2.265776 | 2.1377 | 2.419292 | -13.700342 | 0.022524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.538516198428654, -0.0112318562742373, 0.0030642109791108], [-2.2589270031402466, 3.7182374010095742, -1.2702474984966539], [-0.0034418549904921, -0.2193863173591507, 7.802402963448588]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.415391011925232, -0.013096865975831358, 0.0026377269972770166], [-2.199186235224685, 3.6345517512947385, -1.2079258611396422], [-0.003753004605783487, 0.11917079051191305, 8.461904477099939]], "pbc": [true, true, true... | 2.274256 | 2.419292 | [
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0.08083... | 1 | 1 | 1.072355 | 1.635613 | 1.140733 | 1.732877 | mattergen | mattergen_base |
mtgn_3449782_K1Cd1Ag1Sn2 | K1 Cd1 Ag1 Sn2 | K2 Cd2 Ag2 Sn4 | I-4m2 | 119 | 0.00326 | 2026-01-31 12:41:03 | 1,064 | 3.241256 | 3.227891 | 3.119145 | 0.013366 | 0.108745 | 0.122111 | 0.122111 | -12.793063 | 1.180823 | 1.254503 | 1.341778 | -13.531291 | 0.001116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514277293516586, -0.0024019279306777, -1.7039168744821385], [-0.636306699739997, 4.4679040518521145, -1.7058349920494762], [0.0095915065541284, 0.0118687143868833, 6.938845167078895]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6310684584617245, 0.0003254855826683038, -1.7352166757270906], [-0.6505176591928566, 4.582748497051281, -1.7385174314808214], [-0.04286514322818627, -0.050725076951934574, 6.926598867297615]], "pbc": [true, true, true... | 1.259035 | 1.341778 | [
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0.0184810... | 1 | 1 | 1.521253 | 1.394586 | 1.429865 | 1.380865 | mattergen | mattergen_base |
mtgn_3277312_Rb1Tl1As2 | Rb1 Tl1 As2 | Rb2 Tl2 As4 | Amm2 | 38 | 0.004691 | 2026-01-31 13:00:26 | 1,064 | 3.28271 | 3.413984 | 3.115238 | 0.131274 | 0.298745 | 0.167472 | 0.298745 | -13.333727 | 2.917102 | 0.76856 | 0.519816 | -13.559925 | 0.008588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.144683618020185, 0.0025626910036312, -0.0020879590625551], [-0.002919524641409, 4.635912567875015, -1.7824374946163906], [0.009775427333102, -0.0265766063236779, 6.882274970197695]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.961961145195443, 0.0016957273475515545, -0.002981152274247042], [-0.003492972349302009, 4.844125798980935, -1.8619009610378647], [0.008107440235868001, -0.08298858394227727, 7.045347807421735]], "pbc": [true, true, tr... | 1.401826 | 2.917102 | [
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0.00792... | 1 | 1 | 1.326239 | 0.814934 | 1.402687 | 0.800946 | mattergen | mattergen_base |
cd-251109-05755937917f4b249e26fa643e2ab122 | Na1 Sb1 Te2 | Na3 Sb3 Te6 | R-3m | 166 | 0.003464 | 2026-01-31 11:43:00 | 1,064 | 6.018656 | 6.021536 | 4.436831 | 0.00288 | 1.584706 | 1.581825 | 1.584706 | -13.562317 | 0.841558 | 0.906862 | 0.53279 | -13.441264 | 0.016957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.210330406308912, 0.0009012842286663, 1.2413498065559705], [2.289656745316396, 3.7442849019476867, -0.0108476159846081], [-0.0233725932702857, 0.0330687006600219, 7.843344077901163]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.276793708761395,0.0,1.257674193941212],[2.3275964251233083,3.8072087199837443,-0.01984513851189999],[0.0,0.0,7.86555383]],"pbc":[true,true,true],"a":4.457881650000001,"b":4.462391420000001,"c":7.86555383,"alpha":90.2548065200... | 0.760403 | 0.906862 | [
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0.063683743... | 1 | 1 | 0.957503 | 2.405447 | 0.857266 | 2.525926 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-13af64baacbd41009946e7c88c803ca6 | Tl1 Cd2 As2 | Tl1 Cd2 As2 | P-3m1 | 164 | 0.006372 | 2026-01-31 13:49:33 | 1,064 | 3.872878 | 3.649653 | 3.591205 | 0.223224 | 0.058448 | 0.281672 | 0.281672 | -13.243303 | 2.772486 | 2.988941 | 0.986131 | -13.682339 | 0.009523 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.390832773899343, 0.0141510800490939, -0.0033803046877827], [-2.2033243817929593, 3.781932688387473, 0.0005935431473391], [0.027342580934693, 0.025564773103962, 7.753948872595906]], "pbc": [true, true, true], "a": 4.39... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.46553343485882,0.0,-0.018809759283133064],[-2.253325753256061,3.881843806858042,-0.004316347499604533],[0.0,0.0,7.63180007]],"pbc":[true,true,true],"a":4.465573049999999,"b":4.48845262,"c":7.63180007,"alpha":90.05509884,"beta... | 2.249186 | 2.988941 | [
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-0.0055... | 1 | 1 | 0.170068 | 1.073337 | 0.167233 | 1.077068 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-f6007d25d52d4ae4b1bc408352930bb5 | K2 Hg2 Sb1 As1 | K2 Hg2 Sb1 As1 | P-6m2 | 187 | 0.002161 | 2026-01-31 13:40:52 | 1,064 | 3.524526 | 3.513478 | 2.549029 | 0.011048 | 0.964449 | 0.975497 | 0.975497 | -13.358766 | 3.060454 | 3.055491 | 0.035308 | -13.670901 | 0.005763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.740949212397961, -0.0005895043588254, -0.0003454531211657], [-2.367127033914343, 4.105753377926404, 0.0007705223055797], [0.0024821782622069, -0.0022363054700491, 10.171391453200563]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.785134880953857,0.0,-0.0015125264075214295],[-2.3886734934678366,4.143887082126039,0.002266734018953768],[0.0,0.0,10.30419958]],"pbc":[true,true,true],"a":4.7851351200000005,"b":4.7830499,"c":10.30419958,"alpha":89.97284697,"... | 2.050418 | 3.060454 | [
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0.0109983... | 1 | 1 | 2.724755 | 1.058532 | 2.679986 | 1.049879 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_990658_Ag1Sn1Te2 | Ag1 Sn1 Te2 | Ag3 Sn3 Te6 | R-3m | 166 | 0.006488 | 2026-01-31 14:13:49 | 1,064 | 6.459168 | 6.325834 | 6.219249 | 0.133334 | 0.106586 | 0.23992 | 0.23992 | -13.526097 | 2.073657 | 2.150483 | 1.439185 | -13.719142 | 0.00431 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.093643906197636, 0.0128585263771521, 1.2470281967966885], [1.8678602241545996, 3.6439914147738084, 1.2466225056490734], [-0.0051081232142506, -0.0012690703500442, 7.323885427798959]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154679518751945, -1.7789862992921884e-05, 1.269114843601864], [1.8843280753827536, 3.7031548415284683, 1.2678363534762978], [-0.0006614819843280978, -0.00025461214099859017, 7.438695480596358]], "pbc": [true, true, tr... | 1.887775 | 2.150483 | [
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0.101289... | 1 | 1 | 0.471138 | 1.878639 | 0.382074 | 2.272887 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3055009_Tl1Sn1Bi1Pb1 | Tl1 Sn1 Bi1 Pb1 | Tl2 Sn2 Bi2 Pb2 | Amm2 | 38 | 0.009562 | 2026-01-31 16:01:53 | 1,064 | 4.862432 | 4.870559 | 6.444915 | 0.008127 | 1.574356 | 1.582483 | 1.582483 | -13.409152 | 3.569068 | 5.078144 | 3.801175 | -13.836012 | 0.012471 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.252457120600392, -0.001488390307774, -0.8246834103668147], [0.0038422307854914, 5.308555311430813, 0.0068167788396574], [0.0104552657697252, -0.0097774141913465, 6.942959454091099]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3081154575602825, -0.0008673661087820227, -0.8348425337981502], [0.005916047785803722, 5.506052388545709, 0.010516073214841524], [0.001071596476172524, -0.005242170422574089, 6.99054194000064]], "pbc": [true, true, tr... | 4.149462 | 5.078144 | [
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0.013483... | [
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0.025395... | 1 | 6 | 1.019412 | 3.887818 | 0.973277 | 4.037363 | mattergen | mattergen_base |
mtgn_6128776_ | Rb1 Li1 Cd1 Sb2 | Rb2 Li2 Cd2 Sb4 | I-4m2 | 119 | 0.004591 | 2026-01-31 17:08:34 | 1,064 | 3.626813 | 3.675924 | 4.673505 | 0.049111 | 0.997581 | 1.046693 | 1.046693 | -13.84803 | 0.762543 | 0.724512 | 0.853963 | -13.955692 | 0.000896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.671900521468499, 0.0002996730441265, -1.8497068615527659], [-0.7248157213363563, 4.613681227695285, -1.8511591678414014], [0.0133553269622503, 0.018153628992118, 6.8598357769479605]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7791223810013745, -0.002526390679009798, -1.892121564581757], [-0.743454278858557, 4.7183088297093345, -1.891603648973328], [-0.060119962072548105, -0.06479216417489303, 6.830917122323873]], "pbc": [true, true, true],... | 0.780339 | 0.853963 | [
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-0... | 1 | 1 | 0.660377 | 0.414087 | 0.637349 | 0.395299 | mattergen | mattergen_base |
mtgn_6198922_ | Rb1 Mg1 Tl1 Sn2 | Rb2 Mg2 Tl2 Sn4 | I-4m2 | 119 | 0.003091 | 2026-01-31 13:11:48 | 1,064 | 3.568507 | 3.607393 | 3.903962 | 0.038886 | 0.296569 | 0.335455 | 0.335455 | -12.965165 | 2.138093 | 2.199178 | 2.008114 | -13.619993 | 0.011166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.829212604010231, -0.0050511327170292, -1.8515507937138467], [-0.7208698447890173, 4.775811217926308, -1.8497875954192375], [-0.0360538101778808, -0.0432616228288543, 7.122846598795286]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.98916460742397, 0.002918408656891946, -1.914245566668289], [-0.7364245181252967, 4.932098241040057, -1.911692234151043], [-0.16993049235634725, -0.1974908590150764, 7.018872172238653]], "pbc": [true, true, true], "a":... | 2.115128 | 2.199178 | [
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0.00934111... | 1 | 1 | 1.429861 | 1.07855 | 1.489728 | 1.019821 | mattergen | mattergen_base |
cd-251023-8e115eaf3916474bb92338a8870b5455 | Na1 Ca1 Sb2 | Na1 Ca1 Sb2 | Pmmm | 47 | 0.006681 | 2026-01-31 16:15:29 | 1,064 | 1.556806 | 3.181799 | 1.418512 | 1.624994 | 1.763287 | 0.138294 | 1.763287 | -13.823213 | 0.627888 | 0.080285 | 0.914973 | -13.861588 | 0.01073 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.404198904263864, -9.19014743288e-05, -0.001499498396955], [-0.0001897539992841, 4.504361507615136, 0.0001013338329046], [4.2584241771e-05, 0.0005580681995607, 6.934878352461293]], "pbc": [true, true, true], "a": 3.404... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.531646350562472,0.0,-0.001525422497670988],[-0.00007058870886216387,4.550726921804681,-0.00026383055261138737],[0.0,0.0,7.00765017]],"pbc":[true,true,true],"a":3.5316466799999997,"b":4.550726930000001,"c":7.00765017,"alpha":9... | 0.541049 | 0.914973 | [
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0.0447173... | 1 | 1 | 0.064743 | 1.051264 | -0.028821 | 1.143232 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_729495_Cs2Rb2Sb2 | Cs2 Rb2 Sb2 | Cs4 Rb4 Sb4 | Cm | 8 | 0.006208 | 2026-01-31 17:50:30 | 1,064 | 2.851572 | 3.217565 | 2.950945 | 0.365993 | 0.26662 | 0.099373 | 0.365993 | -14.049434 | 0.559165 | 0.537705 | 0.611211 | -13.959816 | 0.048158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.996052582876036, 0.0020487467147004, 3.9487742233403025], [1.3481887660266745, 5.795134591879678, 3.4291667709439175], [0.2496532116804416, -0.0008011545748156, 9.946855932108921]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.998772762668425, -0.000427189524627237, 3.9539595986501093], [1.434744068189701, 5.806860860721172, 3.3215875625551936], [0.19654765838365984, -0.21659250614038622, 10.027327458712032]], "pbc": [true, true, true], "a"... | 0.56936 | 0.611211 | [
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-0.11... | 1 | 1 | 0.267305 | 0.362042 | 0.263098 | 0.351233 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
cd-251023-15dd5ea2b5774c17a58aef6b4295cc7b | Rb2 I4 | Rb4 I8 | Cmcm | 63 | 0.002201 | 2026-01-31 17:54:14 | 1,064 | 1.700207 | 1.617901 | 1.752971 | 0.082306 | 0.135069 | 0.052763 | 0.135069 | -14.091488 | 0.002264 | 0.002009 | 0.002424 | -13.97783 | 0.001289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.839993144427603, -0.1568676303151249, -0.0070779450548372], [2.3738899236401005, 5.333819910157062, -0.0021444748456572], [0.0035318845713664, 0.0026464223558836, 9.718307265404496]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.041359549394546,0.0,-0.009449797050120957],[2.602513694138724,5.458874846036484,-0.004649107451574164],[0.0,0.0,9.89911152]],"pbc":[true,true,true],"a":6.04136694,"b":6.047513020000001,"c":9.89911152,"alpha":90.04404691,"beta... | 0.002233 | 0.002424 | [
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0.0249614780... | 1 | 1 | 0.128636 | 0.049821 | 0.096397 | 0.038863 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1064151_Ag1Te2As1 | Ag1 Te2 As1 | Ag3 Te6 As3 | R-3m | 166 | 0.005419 | 2026-01-31 14:55:59 | 1,064 | 10.358261 | 10.443368 | 8.318937 | 0.085107 | 2.12443 | 2.039324 | 2.12443 | -13.673681 | 4.270804 | 4.317827 | 1.575568 | -13.782438 | 0.006561 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9590413760754344, -0.0018752736796076, 1.181895402282884], [1.7997913271244568, 3.5263705920709865, 1.1799247150853198], [-0.0046567116944995, -0.0007822343642552, 7.205110361640618]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.00453417237511, 0.001154689808644328, 1.198410698996771], [1.82296936641148, 3.5672581805819314, 1.1971525114186365], [0.020257773236526614, 0.01594864228924978, 7.222322720185085]], "pbc": [true, true, true], "a": 4.... | 3.388066 | 4.317827 | [
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0.0872... | 1 | 1 | 2.641446 | 1.445929 | 2.647846 | 1.488457 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-3388077e3eae4d63a9a1ba1c5107bf8f | Na3 Sb2 | Na3 Sb2 | P-1 | 2 | 0.008506 | 2026-01-31 14:42:48 | 1,064 | 3.973663 | 3.333273 | 3.263111 | 0.64039 | 0.070162 | 0.710552 | 0.710552 | -13.542934 | 2.637101 | 1.138205 | 1.635632 | -13.737754 | 0.015565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.711256827778496, 0.0798238456283757, -0.2708388386784542], [-2.2346019801001833, 4.927926788951653, 0.9742107068378634], [-0.2418450820767536, 0.1621946691686472, 6.405613246830512]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.847201783175382,0.0,-0.0928661742352195],[-2.359806745485665,5.069397364587232,0.7461778637273667],[0.0,0.0,6.33001979]],"pbc":[true,true,true],"a":4.848091300000001,"b":5.641299399999999,"c":6.33001979,"alpha":82.39918059999... | 1.803646 | 2.637101 | [
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-0.0... | 1 | 1 | 0.711524 | 1.149261 | 0.643341 | 1.122836 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3069773_Mg1Zn1I4 | Mg1 Zn1 I4 | Mg2 Zn2 I8 | I-4 | 82 | 0.003817 | 2026-01-31 15:30:01 | 1,064 | 2.144046 | 2.14267 | 2.138022 | 0.001376 | 0.004649 | 0.006025 | 0.006025 | -13.505567 | 0.005923 | 0.005951 | 0.00601 | -13.813594 | 0.02618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.666164565794132, -0.0044798473421151, -2.8371457069112305], [-1.4265966020297653, 5.481944286379096, -2.835148939519715], [0.141502761306838, 0.1857843380281466, 7.351879696685891]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.884612104674116, 0.000829477788052213, -2.9493309797381], [-1.4780979025963203, 5.695150346453878, -2.950865167875883], [0.11289826774087403, 0.1441056779010721, 7.574237018842514]], "pbc": [true, true, true], "a": 6.... | 0.005961 | 0.00601 | [
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0.053893... | 1 | 1 | 0.049359 | -0.016934 | 0.03623 | -0.009258 | mattergen | mattergen_base |
mtgn_4094997_K2HgAs2 | K2 Hg1 As2 | K4 Hg2 As4 | Imm2 | 44 | 0.008246 | 2026-01-31 13:17:32 | 1,064 | 2.612291 | 2.070169 | 2.544172 | 0.542123 | 0.474004 | 0.068119 | 0.542123 | -13.238816 | 0.856777 | 0.335407 | 1.115667 | -13.572893 | 0.024742 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8646572343824075, 0.0044339229307072, -0.8782422176123318], [-0.3262336506742889, 4.863810833682908, -1.4108940696038457], [0.0732515768515109, 0.0753191807067018, 9.278852763142238]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.907152302184614, 0.004932087753323846, -0.8861283824376033], [-0.3147913357668353, 4.678724867775264, -1.361113820114975], [0.23658547943888067, 0.41199448122005977, 10.081079576486696]], "pbc": [true, true, true], "a... | 0.769284 | 1.115667 | [
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0.0092137... | 1 | 1 | 1.113922 | 0.835302 | 1.184346 | 0.823617 | mattergen | mattergen_base |
mtgn_3328500_Rb1Na1Cd1Te2 | Rb1 Na1 Cd1 Te2 | Rb2 Na2 Cd2 Te4 | I-4m2 | 119 | 0.003472 | 2026-01-31 11:43:52 | 1,064 | 2.821012 | 2.817581 | 2.679127 | 0.00343 | 0.138455 | 0.141885 | 0.141885 | -13.326376 | 0.103474 | 0.106137 | 0.257136 | -13.436646 | 0.011968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.57589780480742, 0.0004103095323953, -1.345959531277081], [-0.397328527472429, 4.558424604604127, -1.3460953041550023], [-0.0103354483054848, -0.012823776296658, 8.428525059264734]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.67847272436871, 0.0011979071069335295, -1.3755032576517372], [-0.40599621164730465, 4.659908993961604, -1.377465442936623], [-0.026059145827690193, -0.0334172460366879, 8.560848255700561]], "pbc": [true, true, true], ... | 0.155582 | 0.257136 | [
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-0... | 1 | 1 | 0.320332 | 0.118666 | 0.249079 | 0.10401 | mattergen | mattergen_base |
mtgn_3543009_Cs1Zn1In1Sn2 | Cs1 Zn1 In1 Sn2 | Cs2 Zn2 In2 Sn4 | I-4m2 | 119 | 0.005127 | 2026-01-31 12:12:37 | 1,064 | 4.207874 | 4.357387 | 4.493621 | 0.149513 | 0.136234 | 0.285747 | 0.285747 | -12.736893 | 2.014771 | 1.988623 | 1.527065 | -13.473951 | 0.001812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.789216068393476, 0.0037051767250503, -1.8899426943096433], [-0.74012777379745, 4.7308776732132065, -1.8923600578332087], [-0.0559494631811286, -0.0625385997514081, 6.897012301639975]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.855008271337986, -0.0006591409415682831, -1.91314486485522], [-0.7549510321678713, 4.797215993215253, -1.9163331526391914], [-0.07255185204939645, -0.08304528606279561, 6.94139359184325]], "pbc": [true, true, true], "... | 1.843486 | 2.014771 | [
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mtgn_988272_Y1Se1 | Y1 Se1 | Y4 Se4 | Fm-3m | 225 | -0.000001 | 2026-01-31 11:58:07 | 1,064 | 1.776544 | 2.040581 | 1.069444 | 0.264037 | 0.971136 | 0.7071 | 0.971136 | -13.475661 | 0.351722 | 0.270315 | 0.79719 | -13.464611 | 0.000106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.504467500805636, 0.0027219150654032, 2.0265153552893143], [1.167795963386678, 3.311242865369502, 2.0230411524254737], [-0.0021156028562834, 0.0027907796169157, 4.050460347240812]], "pbc": [true, true, true], "a": 4.04... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5397595480416433, 0.0024471083439451076, 2.0467180740472934], [1.1793450612246883, 3.3430398993681485, 2.0430829360136578], [-0.0019554201970303936, 0.0027911865293985556, 4.090525897054268]], "pbc": [true, true, true... | 0.473076 | 0.79719 | [
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0.088389835... | 1 | 1 | 0.242859 | 0.942526 | 0.388749 | 1.047574 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1308643_Tl1Sn1Bi2 | Tl1 Sn1 Bi2 | Tl1 Sn1 Bi2 | Pmmm | 47 | 0.006228 | 2026-01-31 17:25:17 | 1,064 | 2.371614 | 4.832814 | 6.573695 | 2.461201 | 1.740881 | 4.202081 | 4.202081 | -13.790006 | 5.474564 | 2.519205 | 7.53418 | -13.976667 | 0.013316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2643720880793152, 0.0034101662839853, -0.003560370459319], [-0.0056284797299955, 5.754664710964626, -0.0034589104468719], [0.0049378716496663, 0.0032418250474967, 6.580959130819096]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.276030279123589, 0.0037146233738351614, -0.0035215425075018976], [-0.0051572215132503485, 5.794838226379364, -0.0028894162795440265], [0.005233215518041536, 0.004025153544511751, 6.771732879344923]], "pbc": [true, tru... | 5.175983 | 7.53418 | [
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0.032601510427... | 1 | 1 | 0.802975 | 4.213846 | 0.783078 | 4.380706 | mattergen | mattergen_base |
mtgn_3266240_In1Hg2Te3 | In1 Hg2 Te3 | In2 Hg4 Te6 | I-4m2 | 119 | 0.008814 | 2026-01-31 14:53:53 | 1,064 | 3.091501 | 3.00086 | 2.739851 | 0.090641 | 0.261009 | 0.35165 | 0.35165 | -13.239256 | 0.179104 | 0.170468 | 0.296786 | -13.76398 | 0.005245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.667849500346103, -0.0033576989054355, -1.1472753517711016], [-0.2689963370569624, 4.596311304084825, -1.1198201672288135], [0.0254593275991822, 0.043584121542368, 10.406795535808694]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.680338291630038, -0.0036823677817062477, -1.1400936585420955], [-0.27085498000663744, 4.6405381315850525, -1.1162426378084225], [0.13073437290230924, 0.14621140213652215, 10.769283941083453]], "pbc": [true, true, true... | 0.215453 | 0.296786 | [
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0.037564922... | 1 | 1 | 0.348126 | 0.566763 | 0.374077 | 0.710536 | mattergen | mattergen_base |
cd-251023-4d153c58314c47618e1ee1a6da8a99e1 | K1 Rb1 Hg1 As2 | K2 Rb2 Hg2 As4 | Amm2 | 38 | 0.006988 | 2026-01-31 12:00:10 | 1,064 | 2.668411 | 2.085615 | 2.858842 | 0.582796 | 0.773226 | 0.190431 | 0.773226 | -13.09828 | 1.117594 | 0.694615 | 1.183924 | -13.447617 | 0.027338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.735877787118715, -0.0004554602542726, -0.8145369943137327], [0.0021084124961587, 5.227733080132327, 0.0110265135222246], [-0.019837458977148, -0.0101155447220532, 8.804887665404836]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.933768258482587,0.0,-0.855126538665617],[0.0040260799312855,4.949147749363081,0.017135186419779683],[0.0,0.0,9.33990868]],"pbc":[true,true,true],"a":4.02563959,"b":4.94917905,"c":9.33990868,"alpha":89.80162854999999,"beta":10... | 0.998711 | 1.183924 | [
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-0.0... | 1 | 1 | 1.241982 | 0.839724 | 1.139633 | 0.857226 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3344129_Na1Li1Hg2Sb2 | Na1 Li1 Hg2 Sb2 | Na1 Li1 Hg2 Sb2 | P-3m1 | 164 | 0.008384 | 2026-01-31 11:00:48 | 1,064 | 5.296476 | 5.310083 | 5.024753 | 0.013607 | 0.28533 | 0.271723 | 0.28533 | -13.137913 | 1.368013 | 1.316618 | 1.350793 | -13.385086 | 0.02909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.720557472887176, 0.003583383182657, 0.0037528010450208], [-2.3501511379172837, 4.075809159652265, 0.001103722764102], [0.0091949703266823, 0.0029068040763514, 7.888924656614275]], "pbc": [true, true, true], "a": 4.720... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819789891754017, -0.002696390376734492, 0.000651072263352529], [-2.405057099127421, 4.175815371500349, -4.1178531982874444e-05], [0.004020674816487281, -0.002423640222910714, 8.008175776637287]], "pbc": [true, true, t... | 1.345141 | 1.368013 | [
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0.008632... | 1 | 1 | 1.458639 | 1.640821 | 1.292015 | 1.657697 | mattergen | mattergen_base |
mtgn_3292288_Ag2Hg1I4 | Ag2 Hg1 I4 | Ag2 Hg1 I4 | Pm | 6 | 0.003329 | 2026-01-31 17:56:34 | 1,064 | 2.501816 | 2.696624 | 2.67254 | 0.194808 | 0.024085 | 0.170723 | 0.194808 | -13.494194 | 0.098409 | 0.107152 | 0.157378 | -13.921071 | 0.055835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.441288600063405, 0.0016330607859826, 0.0004297107126838], [0.0028391550056077, 7.364609048461213, 2.5474052532492593], [0.0020044243841905, -0.1408317534070094, 7.7768631330619185]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.629496146698202, -0.000638654539432539, -0.00038960377842376797], [-0.0014098528438637864, 7.599817073473564, 2.7574693959242906], [0.0007940028175965993, -0.029705008091768986, 8.0770996419297]], "pbc": [true, true, ... | 0.12098 | 0.157378 | [
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0.07867581... | 1 | 1 | 0.078118 | 0.08603 | 0.073221 | 0.095065 | mattergen | mattergen_base |
cd-251120-df4c5d18f5ee4274bbd7636ab5a28e2a | K1 Ge1 Te2 | K2 Ge2 Te4 | I-4m2 | 119 | 0.008775 | 2026-01-31 15:43:52 | 1,064 | 3.38167 | 3.407092 | 3.355451 | 0.025423 | 0.051641 | 0.026219 | 0.051641 | -13.361423 | 0.349842 | 0.369699 | 0.357702 | -13.822604 | 0.015951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.228544372094913, -0.0073887571290117, -1.2093390491556175], [0.3287409797469814, 4.226985471415005, 1.1975783172058037], [-0.008168836446301, 0.0457537285610613, 8.048254672793513]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.266404170879329,0.0,-1.1947129301856705],[0.3334985545011071,4.24985826742011,1.163813825223003],[0.0,0.0,7.97932785]],"pbc":[true,true,true],"a":4.43052407,"b":4.418934169999999,"c":7.97932785,"alpha":74.72989125,"beta":105.... | 0.359081 | 0.369699 | [
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0.052670... | 1 | 1 | 0.348958 | 0.41597 | 0.35452 | 0.429158 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_1040487_Tl1Bi1Te2 | Tl1 Bi1 Te2 | Tl3 Bi3 Te6 | R-3m | 166 | -0.000007 | 2026-01-31 14:16:02 | 1,064 | 6.527463 | 6.512564 | 6.011517 | 0.014899 | 0.501047 | 0.515946 | 0.515946 | -13.640915 | 0.975946 | 0.947361 | 1.390481 | -13.728667 | 0.007776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.390993306742774, 0.0005661556146446, 1.2255745071626407], [2.022727361147484, 3.897712435724852, 1.2238898060186227], [0.0888506878802099, 0.0524526452189117, 8.19227391644402]], "pbc": [true, true, true], "a": 4.5588... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.367280699476747, 0.0016980354994906898, 1.2150232686042328], [2.0124623798032095, 3.876387031347442, 1.2146013743116204], [-0.024336971265461988, -0.01358682748298471, 8.52556091376664]], "pbc": [true, true, true], "a... | 1.104596 | 1.390481 | [
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0.0603955... | 1 | 1 | 1.496515 | 0.938386 | 1.56468 | 0.976812 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4200108_TlTe2As | Tl1 Te2 As1 | Tl3 Te6 As3 | R-3m | 166 | 0.00002 | 2026-01-31 14:41:48 | 1,064 | 8.272349 | 8.185389 | 9.030157 | 0.08696 | 0.844768 | 0.757808 | 0.844768 | -13.692139 | 1.791801 | 1.612819 | 2.08632 | -13.762233 | 0.005453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.139975607077616, -0.0030092139394922, 1.1120986211647363], [1.9229110168369388, 3.666458887117253, 1.1106743186054329], [0.0713286871269276, 0.0460836378669881, 8.029296626914274]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090106979101361, -0.0022342899981035087, 1.095811144222365], [1.9002368935389933, 3.621591298681846, 1.095022856932888], [-0.05376999005167934, -0.028056544671077932, 8.373622346462692]], "pbc": [true, true, true], "a... | 1.830313 | 2.08632 | [
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0.072677551... | 1 | 1 | 2.475297 | 1.445426 | 2.698539 | 1.473995 | mattergen | mattergen_base |
mtgn_3580042_Rb1Cd1In1Sn2 | Rb1 Cd1 In1 Sn2 | Rb2 Cd2 In2 Sn4 | I-4m2 | 119 | 0.000013 | 2026-01-31 11:02:00 | 1,064 | 3.819799 | 3.99142 | 4.271696 | 0.171621 | 0.280276 | 0.451897 | 0.451897 | -12.69105 | 2.686869 | 2.693127 | 2.240153 | -13.386722 | 0.002477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.795613662974871, -0.0049513491910329, -1.899026196204034], [-0.7565146039921122, 4.7363080728026254, -1.896046184323916], [0.0032788276413551, 0.0012623976110811, 7.025986242927602]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.865012663449302, 0.0010849386561012217, -1.924549770285022], [-0.7621245911411133, 4.801865733658639, -1.923274838917648], [-0.020946105269192748, -0.02968397083576475, 7.0592460261126435]], "pbc": [true, true, true],... | 2.540049 | 2.693127 | [
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mtgn_3699780_Ba1Zn1Cd1Sn2 | Ba1 Zn1 Cd1 Sn2 | Ba2 Zn2 Cd2 Sn4 | I-4m2 | 119 | 0.004722 | 2026-01-31 17:20:39 | 1,064 | 4.3446 | 4.411802 | 4.733032 | 0.067202 | 0.321229 | 0.388431 | 0.388431 | -13.275015 | 2.450398 | 2.608084 | 3.151331 | -13.9615 | 0.007398 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5921838040436285, -0.0095100424914706, -1.7788251115708984], [-0.6964056278407024, 4.535171880994454, -1.781653846137724], [-0.0158324856281688, -0.0130102687207652, 6.763537464667948]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.526187273449531, -0.0022024758811155635, -1.754660276399677], [-0.6792939816026246, 4.471894411655342, -1.7574091275325265], [0.1318694243663037, 0.15905520420945377, 7.053004215824874]], "pbc": [true, true, true], "a... | 2.736604 | 3.151331 | [
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0.020791834... | 1 | 1 | 0.579344 | 1.626313 | 0.569394 | 1.568806 | mattergen | mattergen_base |
mtgn_3285604_K1Tl1As2 | K1 Tl1 As2 | K2 Tl2 As4 | Amm2 | 38 | 0.002635 | 2026-01-31 14:39:19 | 1,064 | 4.574381 | 3.591368 | 3.554359 | 0.983013 | 0.037009 | 1.020022 | 1.020022 | -13.476772 | 3.046401 | 1.167786 | 0.914258 | -13.74489 | 0.013305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.116954513711119, -0.0004181014814861, -0.0030803422275186], [-0.0012553683096003, 4.588165565592117, -1.8804025289645239], [-0.0033986472337553, -0.0184829372144374, 6.487371332310059]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.865753974440305, 0.0008948600926743363, -0.0001680326093998756], [-0.0010982082269099052, 4.849480662732584, -1.9872979301880822], [0.0011504577550503314, -0.11469563446211346, 6.621597831031844]], "pbc": [true, true,... | 1.709482 | 3.046401 | [
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0.024... | 1 | 1 | 1.343594 | 0.883147 | 1.377677 | 0.86301 | mattergen | mattergen_base |
mtgn_3445151_K1Cd1Ag1Te2 | K1 Cd1 Ag1 Te2 | K2 Cd2 Ag2 Te4 | I-4m2 | 119 | 0.00629 | 2026-01-31 16:08:50 | 1,064 | 2.948052 | 2.946095 | 3.099733 | 0.001957 | 0.153639 | 0.151681 | 0.153639 | -13.57838 | 0.15495 | 0.155155 | 0.184242 | -13.859695 | 0.001803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.376288101886697, 0.0022134832615405, -1.235196551039239], [-0.3515849411128425, 4.359953544883634, -1.242094232357164], [-0.0239285515759802, -0.0300737338363357, 8.236487749666194]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.375278383214331, 0.000971531337248614, -1.2345615089386297], [-0.3521760107446198, 4.356768936383369, -1.2394576529430819], [0.020983928366121146, 0.022677322185100487, 8.39147782824368]], "pbc": [true, true, true], "... | 0.164782 | 0.184242 | [
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0.03052... | 1 | 1 | 0.15931 | 0.250337 | 0.174132 | 0.265489 | mattergen | mattergen_base |
mtgn_1275230_Na1Te1Se2 | Na1 Te1 Se2 | Na1 Te1 Se2 | Pm | 6 | 0.005548 | 2026-01-31 10:14:11 | 1,064 | 3.624936 | 3.51428 | 3.668952 | 0.110656 | 0.154672 | 0.044016 | 0.154672 | -13.299157 | 1.045591 | 0.952556 | 0.669333 | -13.226307 | 0.039628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.187265948900344, -0.002803423961338, 0.0126224288501426], [0.0118083103382873, 3.5700770377836446, -2.157833976011771], [-0.0115144691912163, -0.1616124203758152, 7.035134861412875]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.228019814288363, -0.0002516043003266891, 0.018115286091162936], [0.01099282072109444, 3.673388721017799, -2.037864837817472], [-0.0033649320165385823, 0.22914804322998208, 7.313421630446652]], "pbc": [true, true, true... | 0.88916 | 1.045591 | [
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0.04787798237... | 1 | 6 | 1.490556 | 1.451708 | 1.515392 | 1.397488 | mattergen | mattergen_base |
mtgn_3061035_Na1Sn2Bi1 | Na1 Sn2 Bi1 | Na2 Sn4 Bi2 | C2 | 5 | 0.008415 | 2026-01-31 13:14:10 | 1,064 | 5.389508 | 5.286264 | 4.693985 | 0.103244 | 0.592279 | 0.695523 | 0.695523 | -13.213504 | 7.147657 | 6.841183 | 5.266517 | -13.62849 | 0.008677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417744926189376, 0.0170772392597226, -1.878495895323705], [-0.8307567937438801, 4.333312120587775, -1.8839940695229906], [-0.0393086224325367, -0.0392972239604116, 5.7731513164601465]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.51331571742288, 0.0007126595909160054, -1.9723361175960223], [-0.8658006922594595, 4.429864223509852, -1.9795984704600387], [-0.08296940134863473, -0.09433157963469116, 5.961318442162829]], "pbc": [true, true, true], ... | 6.418452 | 7.147657 | [
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0.0556958... | 1 | 1 | 0.935598 | 4.85669 | 0.872195 | 5.015423 | mattergen | mattergen_base |
mtgn_4167865_TlPbSeI | Tl1 Pb1 Se1 I1 | Tl3 Pb3 Se3 I3 | R3m | 160 | 0.006602 | 2026-01-31 12:21:05 | 1,064 | 3.311764 | 3.307468 | 3.409264 | 0.004295 | 0.101795 | 0.0975 | 0.101795 | -13.174257 | 0.046667 | 0.045231 | 0.087629 | -13.45928 | 0.016608 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3792764932547765, 0.0004591346933207, 1.2020934469901166], [2.0241086724127935, 3.8836980883274306, 1.201283140988208], [-0.0169421296574881, -0.0115498244801178, 8.652206775863485]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.357978202391456, 0.0008207857009018539, 1.1947523799846937], [2.0144894620651232, 3.8645125402106246, 1.1942944050138489], [-0.0305983472682086, -0.01883242919738626, 8.648897857773512]], "pbc": [true, true, true], "a... | 0.059842 | 0.087629 | [
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0.017590654... | 1 | 1 | 0.146695 | 0.08492 | 0.149434 | 0.089484 | mattergen | mattergen_base |
mtgn_575352_K2Hg1Se2 | K2 Hg1 Se2 | K2 Hg1 Se2 | P-1 | 2 | 0.005765 | 2026-01-31 14:32:08 | 1,064 | 2.119434 | 2.321804 | 2.510173 | 0.20237 | 0.188369 | 0.390739 | 0.390739 | -13.4921 | 0.009932 | 0.013136 | 0.016314 | -13.692444 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4318475016424665, 0.0059130323961359, -2.360359513140574], [-1.4615838287987035, 5.107580601582147, -0.3721631412505756], [0.3175161341040642, -0.0627671166465087, 7.622628182201096]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.124986542786731, -0.26159172295236893, -2.586564175524127], [-1.5779084204003178, 5.652408610524899, -0.21199794296162244], [0.06696743505844412, 0.126593158179314, 7.938724149111094]], "pbc": [true, true, true], "a":... | 0.013127 | 0.016314 | [
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0.013594... | 1 | 1 | 0.875381 | 0.080812 | 0.945453 | 0.082623 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-cecfdf41af0049a79f33e2fc22b1511d | Cs1 Bi1 Te2 | Cs3 Bi3 Te6 | R-3m | 166 | 0.00025 | 2026-01-31 12:18:47 | 1,064 | 4.590839 | 4.630868 | 3.59384 | 0.04003 | 1.037028 | 0.996999 | 1.037028 | -13.497386 | 0.328328 | 0.338587 | 0.083574 | -13.475616 | 0.029707 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.465284891771568, -0.0116267324450848, 1.1532037261797086], [-2.0685512181904033, 3.9507901510578387, -1.1713634985278971], [-0.0161705749285806, 0.0463387741790213, 9.249794313467449]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.51756192095616,0.0,1.1732672123809489],[-2.07818483056192,4.045609381537324,-1.2073907489977347],[0.0,0.0,9.34751206]],"pbc":[true,true,true],"a":4.667432019999999,"b":4.70569866,"c":9.34751206,"alpha":104.86726035,"beta":75.... | 0.250163 | 0.338587 | [
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0.01664072... | 1 | 1 | 0.922174 | 0.394716 | 1.033055 | 0.392414 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_4206810_Na2Ga2Sn | Na2 Ga2 Sn1 | Na4 Ga4 Sn2 | Immm | 71 | 0.009449 | 2026-01-31 10:16:13 | 1,064 | 4.384801 | 2.585626 | 4.28746 | 1.799175 | 1.701834 | 0.097341 | 1.799175 | -12.777264 | 1.381693 | 0.567503 | 0.540472 | -13.279019 | 0.007729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.673079515439351, 0.0060501825844606, -0.0052315375816289], [-2.327846627837129, 4.804008346501118, -2.796361220699675], [0.0066555127411661, -0.021888129480619, 5.648238674965682]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7152846637793235, -0.0021028610260881405, -0.005511317320178786], [-2.3572218645810032, 4.8840942440066, -2.797763317650083], [0.00642662626327285, -0.01980123013185971, 5.655537997673677]], "pbc": [true, true, true],... | 0.829889 | 1.381693 | [
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-0.02192754... | 1 | 1 | 1.665669 | 1.938848 | 1.579454 | 1.91189 | mattergen | mattergen_base |
cd-251113-ce31744f25ad4c66883912f9f272e6d9 | K1 Rb1 Hg1 Se2 | K1 Rb1 Hg1 Se2 | Pmm2 | 25 | 0.007994 | 2026-01-31 12:19:58 | 1,064 | 2.051174 | 2.492783 | 2.986664 | 0.441609 | 0.493881 | 0.93549 | 0.93549 | -13.225725 | 0.024815 | 1.011319 | 0.546044 | -13.510679 | 0.010213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691590248374563, -0.0001302490076871, 0.005310359076521], [-6.21724197152e-05, 4.4397004773996285, 0.0068054004974888], [-0.002869646374481, 0.0002973987306018, 8.332758066360752]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.756375320550142,0.0,0.007005753817916336],[0.00006577143246440556,4.490400922124765,0.006732731007406362],[0.0,0.0,8.43935402]],"pbc":[true,true,true],"a":4.75638048,"b":4.49040597,"c":8.43935402,"alpha":89.91409302,"beta":89... | 0.527393 | 1.011319 | [
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0.00... | 1 | 1 | 0.836512 | 0.13934 | 0.869637 | 0.135873 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_6091596_ | Li2 Sb2 | Li1 Sb1 | P4/mmm | 123 | 0.004066 | 2026-01-31 13:41:27 | 1,064 | 2.818879 | 2.350511 | 2.354442 | 0.468368 | 0.00393 | 0.464438 | 0.468368 | -13.712601 | 0.01678 | 0.022442 | 0.022256 | -13.679758 | 0.000105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.28593566308129, -0.0004927955509545, 0.0009126374807087], [0.0022671055259288, 4.440901789778911, -0.0006676199302222], [-9.17420337832e-05, 0.000736123662935, 4.436782654566412]], "pbc": [true, true, true], "a": 4.28... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.301970944827147, -0.0003256074841176863, 0.0008941159817868199], [0.00245411503952698, 4.4962708982773485, -0.0007790791846509882], [-0.00012356738529920865, 0.0006423680179721106, 4.494901894630195]], "pbc": [true, t... | 0.020492 | 0.022442 | [
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0.0435871... | 1 | 1 | 0.473472 | 1.992065 | 0.462925 | 2.144043 | mattergen | mattergen_base |
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