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cd-251023-44ea889d51b34100b7e4bdcb2950f98b | K2 Sn1 S2 | K4 Sn2 S4 | Cm | 8 | 0.012431 | 2025-11-21 00:56:39 | 1,064 | 2.461106 | 2.522442 | 2.368499 | 0.061336 | 0.153943 | 0.092607 | 0.153943 | -18.561194 | 0.021068 | 0.177804 | 0.019717 | -18.866968 | 0.015181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.977630957302112, 0.0, 0.9964106839474177], [0.3950235663689057, 4.892182775693074, -1.5696722988642438], [0.0, 0.0, 8.41656179]], "pbc": [true, true, true], "a": 4.100534390000001, "b": 5.1529959299999994, "c": 8.4165... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.977630957302112,0.0,0.9964106839474177],[0.39502356636890573,4.892182775693074,-1.5696722988642438],[0.0,0.0,8.41656179]],"pbc":[true,true,true],"a":4.100534390000001,"b":5.1529959299999994,"c":8.41656179,"alpha":107.73491467... | 0.072863 | 0.177804 | [
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0.023... | 6 | 6 | 0.466131 | 0.089454 | 0.457996 | 0.089419 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-3540526d62ce44719a9e42e47129a266 | Na2 S6 | Na2 S6 | P1 | 1 | 0.00143 | 2025-11-21 06:18:16 | 1,064 | 1.931104 | 2.410902 | 2.522841 | 0.479799 | 0.111938 | 0.591737 | 0.591737 | -30.836772 | 0.007845 | 0.015824 | 0.030402 | -30.555521 | 0.02729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1826095677223485, 0.0, 0.1352609288625236], [-1.3649495287182716, 6.43996801341431, -2.7693943264941265], [0.0, 0.0, 8.11067972]], "pbc": [true, true, true], "a": 4.18479609, "b": 7.141835910000001, "c": 8.11067972, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1826095677223485,0.0,0.1352609288625236],[-1.3649495287182716,6.43996801341431,-2.7693943264941265],[0.0,0.0,8.11067972]],"pbc":[true,true,true],"a":4.18479609,"b":7.141835910000001,"c":8.11067972,"alpha":112.81585344,"beta":... | 0.018024 | 0.030402 | [
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cd-251023-8d395b9013154c5a9befcd201e7681fa | Cs4 O4 | Cs4 O4 | P-1 | 2 | -0.002615 | 2025-11-21 08:15:50 | 1,064 | 1.708695 | 1.782497 | 1.812433 | 0.073803 | 0.029936 | 0.103739 | 0.103739 | -31.209623 | 0.015392 | 0.076129 | 0.024773 | -31.478786 | 0.012787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3145236459056635, 0.0, 0.1111441046056977], [-2.158380304304363, 4.328876094779939, 0.0319010788166269], [0.0, 0.0, 14.78547336]], "pbc": [true, true, true], "a": 4.31595497, "b": 4.83722973, "c": 14.78547336, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3145236459056635,0.0,0.11114410460569771],[-2.158380304304363,4.328876094779939,0.031901078816626884],[0.0,0.0,14.78547336]],"pbc":[true,true,true],"a":4.31595497,"b":4.83722973,"c":14.78547336,"alpha":89.62213694,"beta":88.5... | 0.038765 | 0.076129 | [
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cd-251023-67402770abd1438199f93110b78f178b | K1 Bi1 F4 | K1 Bi1 F4 | P4/mmm | 123 | 0.000016 | 2025-11-21 05:37:18 | 1,064 | 1.744421 | 1.74379 | 1.702117 | 0.000631 | 0.041673 | 0.042304 | 0.042304 | -27.792722 | 0.002264 | 0.002237 | 0.001968 | -28.201185 | 0.001257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.030833091218446, 0.0, 0.0008923810432825], [0.0002885432517249, 4.031743402253467, -0.0016737465070541], [0.0, 0.0, 6.26036319]], "pbc": [true, true, true], "a": 4.03083319, "b": 4.03174376, "c": 6.26036319, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.030833091218446,0.0,0.0008923810432825093],[0.0002885432517248528,4.031743402253467,-0.0016737465070541322],[0.0,0.0,6.26036319]],"pbc":[true,true,true],"a":4.03083319,"b":4.03174376,"c":6.26036319,"alpha":90.02378589000001,"... | 0.002156 | 0.002264 | [
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mtgn_559899_Te12Mo2 | Te12 Mo2 | Te24 Mo4 | C2/m | 12 | 0.009325 | 2025-11-21 01:46:23 | 1,064 | 4.758786 | 4.789683 | 4.540845 | 0.030897 | 0.248837 | 0.21794 | 0.248837 | -59.173245 | 4.129751 | 4.29257 | 4.784472 | -58.66399 | 0.04088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8152437261500785, 0.0507890491307107, 0.0074233749811187], [0.104981831075278, 6.904355148563632, -2.537099898521232], [-0.0956970322027416, 0.0364344761712181, 10.76211621205564]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8152437261500785, 0.05078904913071071, 0.007423374981118682], [0.10498183107527796, 6.904355148563632, -2.537099898521232], [-0.09569703220274164, 0.03643447617121809, 10.76211621205564]], "pbc": [true, true, true], "... | 4.402265 | 4.784472 | [
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0.1229977004... | 6 | 6 | 2.024748 | 1.551424 | 2.069805 | 1.558319 | mattergen | chemical_system_energy_above_hull |
cd-251023-2c048fee1afe42308fee259855279987 | Na2 Ga2 S3 | Na2 Ga2 S3 | P2/m | 10 | 0.005148 | 2025-11-21 07:12:14 | 1,064 | 2.515865 | 3.735469 | 2.560145 | 1.219604 | 1.175324 | 0.04428 | 1.219604 | -26.912755 | 0.013216 | 0.301542 | 0.033787 | -27.209896 | 0.014156 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.804133039790894, 0.0, -0.0173401795909804], [-0.0105033436735274, 5.832613234714668, -1.394033349841135], [0.0, 0.0, 7.34855885]], "pbc": [true, true, true], "a": 3.80417256, "b": 5.99690057, "c": 7.34855885, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.804133039790894,0.0,-0.01734017959098039],[-0.01050334367352735,5.832613234714668,-1.394033349841135],[0.0,0.0,7.34855885]],"pbc":[true,true,true],"a":3.80417256,"b":5.99690057,"c":7.34855885,"alpha":103.44188514000001,"beta"... | 0.116182 | 0.301542 | [
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-0.0... | 6 | 6 | 0.143364 | 0.079433 | 0.142438 | 0.075613 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3334627_Cr2Cl6 | Cr2 Cl6 | Cr2 Cl6 | P-31m | 162 | 0.000051 | 2025-11-21 06:30:08 | 1,064 | 2.115618 | 0.899063 | 0.898135 | 1.216554 | 0.000928 | 1.217482 | 1.217482 | -35.816816 | 0.025264 | 0.664692 | 0.665768 | -39.397118 | 0.01946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.479122417661178, 0.002824801754377, 0.0169692423920813], [0.0079796946192929, 5.24618257445989, 3.0364470277360156], [-0.0039780366926086, -0.0030675097432164, 6.062722062008339]], "pbc": [true, true, true], "a": 6.47... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.479122417661178, 0.002824801754376995, 0.01696924239208135], [0.0079796946192929, 5.24618257445989, 3.0364470277360156], [-0.00397803669260856, -0.0030675097432164237, 6.062722062008339]], "pbc": [true, true, true], "... | 0.451908 | 0.665768 | [
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mtgn_1040755_Cr4Te6 | Cr4 Te6 | Cr12 Te18 | R-3 | 148 | 0.000398 | 2025-11-21 03:45:42 | 1,064 | 3.414863 | 3.496864 | 3.318929 | 0.082001 | 0.177935 | 0.095934 | 0.177935 | -54.465291 | 3.12872 | 3.182681 | 2.784724 | -59.546204 | 0.049365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.050138495692338, -0.0029699179013013, 3.2842609181698816], [2.134797686314285, 5.65914642038854, 3.285820554616998], [-0.1042463621141354, -0.074389176881964, 7.40615586820561]], "pbc": [true, true, true], "a": 6.8840... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.050138495692338, -0.0029699179013013333, 3.2842609181698816], [2.134797686314285, 5.65914642038854, 3.285820554616998], [-0.10424636211413538, -0.074389176881964, 7.40615586820561]], "pbc": [true, true, true], "a": 6.... | 3.032041 | 3.182681 | [
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0.0367824... | 6 | 6 | 0.884888 | 0.36358 | 0.952968 | 0.377351 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-4f15491e577d4484b68704ed5aef8b2f | Ca2 P3 N5 O2 | Ca2 P3 N5 O2 | P1 | 1 | 0.00512 | 2025-11-21 01:36:11 | 1,064 | 2.028918 | 2.030716 | 2.080291 | 0.001798 | 0.049575 | 0.051373 | 0.051373 | -87.307715 | 0.002785 | 0.002733 | 0.003076 | -87.589134 | 0.010958 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.753504754316936, 0.0, 1.250123518144115], [0.7308652876479115, 4.860135460183549, -0.8637464149901565], [0.0, 0.0, 6.44319366]], "pbc": [true, true, true], "a": 4.91514153, "b": 4.99010407, "c": 6.44319366, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.753504754316936,0.0,1.250123518144115],[0.7308652876479115,4.860135460183549,-0.8637464149901565],[0.0,0.0,6.44319366]],"pbc":[true,true,true],"a":4.91514153,"b":4.99010407,"c":6.44319366,"alpha":99.96763547,"beta":75.2654420... | 0.002865 | 0.003076 | [
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-0.065714... | 6 | 6 | 0.199804 | -0.027433 | 0.195025 | -0.026585 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_995208_Ti2Cl2 | Ti2 Cl2 | Ti2 Cl2 | P-3m1 | 164 | -0.000318 | 2025-11-21 08:41:22 | 1,064 | 3.793903 | 3.793853 | 3.867221 | 0.000049 | 0.073367 | 0.073318 | 0.073367 | -23.872094 | 0.946571 | 0.946057 | 0.680217 | -23.977514 | 0.008628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2284310836503396, -0.0003869110067993, 0.0027721207061785], [-1.6139101605759074, 2.7959933087670374, 0.0006975897091779], [-0.0125396313956701, 0.0062289579761928, 9.660642064240015]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2284310836503396, -0.00038691100679931603, 0.0027721207061784745], [-1.6139101605759074, 2.7959933087670374, 0.0006975897091779379], [-0.012539631395670058, 0.006228957976192813, 9.660642064240015]], "pbc": [true, tru... | 0.857615 | 0.946571 | [
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-0.06742... | 6 | 6 | 0.314717 | 0.581382 | 0.318324 | 0.564323 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3428025_Ni2S13 | Ni2 S13 | Ni2 S13 | P1 | 1 | 0.00612 | 2025-11-21 09:09:19 | 1,064 | 2.729337 | 2.739597 | 2.801829 | 0.01026 | 0.062232 | 0.072492 | 0.072492 | -64.672231 | 1.324644 | 0.560885 | 0.496836 | -65.061714 | 0.071781 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.468887144471903, 0.0110306912565216, -1.664951995328746], [-2.5822017852905987, 7.407100598802961, -2.8200260804438915], [0.0558945426256891, 0.1644666672075563, 8.932054634903038]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.468887144471903, 0.011030691256521601, -1.664951995328746], [-2.5822017852905987, 7.407100598802961, -2.8200260804438915], [0.055894542625689145, 0.1644666672075563, 8.932054634903038]], "pbc": [true, true, true], "a"... | 0.794122 | 1.324644 | [
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-0.009723... | 6 | 6 | 0.608613 | -0.005662 | 0.613328 | -0.010136 | mattergen | mattergen_base |
mtgn_3639779_La2Cl6 | La2 Cl6 | La4 Cl12 | C2/m | 12 | 0.003827 | 2025-11-21 03:08:20 | 1,064 | 1.75508 | 1.71747 | 1.760485 | 0.03761 | 0.043014 | 0.005405 | 0.043014 | -39.765763 | 0.002479 | 0.002154 | 0.002528 | -39.924953 | 0.004794 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.26290420872925, 0.0002726397666542, -1.1577061925377283], [-0.2805523254868398, 7.623448240100975, -1.0441391808027873], [0.047523464417009, 0.0619672866225469, 8.601869106348653]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.26290420872925, 0.00027263976665419806, -1.1577061925377283], [-0.28055232548683984, 7.623448240100975, -1.0441391808027873], [0.04752346441700901, 0.061967286622546934, 8.601869106348653]], "pbc": [true, true, true],... | 0.002387 | 0.002528 | [
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cd-251023-af3716f5672a467aa9d6d52e4cea3b3f | K12 O3 | K12 O3 | P-1 | 2 | -0.000626 | 2025-11-21 08:30:42 | 1,064 | 0.789461 | 0.806527 | 0.738164 | 0.017066 | 0.068363 | 0.051297 | 0.068363 | -36.798724 | 1.043623 | 0.922598 | 0.995985 | -37.710739 | 0.009162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[9.281893554012436, 0.0, 1.0417821563077554], [1.252077509960856, 9.246539955196862, -1.013101247805758], [0.0, 0.0, 9.63887876]], "pbc": [true, true, true], "a": 9.340174410000001, "b": 9.3857644, "c": 9.63887876, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[9.281893554012436,0.0,1.0417821563077554],[1.252077509960856,9.246539955196862,-1.013101247805758],[0.0,0.0,9.63887876]],"pbc":[true,true,true],"a":9.340174410000001,"b":9.3857644,"c":9.63887876,"alpha":96.19659046000001,"beta"... | 0.987402 | 1.043623 | [
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-0.096097... | 6 | 6 | 0.338347 | 1.768555 | 0.338365 | 1.781029 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3659042_Y2Te6 | Y2 Te6 | Y4 Te12 | C2/m | 12 | 0.009765 | 2025-11-21 06:46:34 | 1,064 | 2.078769 | 3.280642 | 2.832754 | 1.201873 | 0.447888 | 0.753985 | 1.201873 | -38.076431 | 2.034497 | 4.648313 | 2.43881 | -38.506977 | 0.031026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.239723118257206, -0.0048382874975707, -0.0403407217424511], [-0.0113211168524257, 5.869361074290962, -1.7370216301277954], [-0.0612314771913247, -0.0733673088980963, 10.503338553061559]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.239723118257206, -0.0048382874975706975, -0.040340721742451145], [-0.011321116852425667, 5.869361074290962, -1.7370216301277954], [-0.061231477191324685, -0.07336730889809627, 10.503338553061559]], "pbc": [true, true,... | 3.04054 | 4.648313 | [
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0.082709844964... | 1 | 1 | 1.058021 | 1.140801 | 0.984311 | 1.115348 | mattergen | mattergen_base |
mtgn_3278205_Mn2Te4 | Mn2 Te4 | Mn2 Te4 | P6_3mc | 186 | 0.000039 | 2025-11-21 00:50:46 | 1,064 | 3.328719 | 3.326357 | 3.385206 | 0.002362 | 0.058848 | 0.056486 | 0.058848 | -29.961211 | 3.671277 | 3.670171 | 1.70576 | -32.180725 | 0.01942 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8061365776204608, -0.0141422588434776, 0.0020813129104494], [-1.897144108735778, 3.3030088155764066, 0.0034828072121619], [-0.0174188542702774, -0.0245139678687328, 12.84120510821877]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8061365776204608, -0.014142258843477569, 0.0020813129104493774], [-1.897144108735778, 3.3030088155764066, 0.003482807212161903], [-0.01741885427027742, -0.02451396786873282, 12.84120510821877]], "pbc": [true, true, tr... | 3.015736 | 3.671277 | [
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0.0965538979134... | 6 | 6 | 1.61266 | 0.604802 | 1.498423 | 0.565029 | mattergen | mattergen_base |
cd-251023-cc27326e82df4ca6ae9ca136b16517a9 | K6 Sn9 | K6 Sn9 | Pm | 6 | 0.002001 | 2025-11-21 00:40:42 | 1,064 | 3.902597 | 3.367201 | 3.661038 | 0.535395 | 0.293836 | 0.241559 | 0.535395 | -43.447197 | 2.461374 | 2.276059 | 3.146458 | -45.623787 | 0.06323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.829026497037802, 0.0, -0.0054122563529756], [-0.008110306250805, 9.893301506086763, -0.8592694727266487], [0.0, 0.0, 12.3673922]], "pbc": [true, true, true], "a": 4.82902953, "b": 9.930550060000002, "c": 12.3673922, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.829026497037802,0.0,-0.005412256352975618],[-0.008110306250804961,9.893301506086763,-0.8592694727266487],[0.0,0.0,12.3673922]],"pbc":[true,true,true],"a":4.82902953,"b":9.930550060000002,"c":12.3673922,"alpha":94.96388986,"be... | 2.627964 | 3.146458 | [
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0.0292538... | 1 | 1 | 1.054364 | 1.939354 | 1.069613 | 1.943697 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-f53c7326110d4bdb976ff95cfa3382a4 | K1 Y1 I4 O12 | K1 Y1 I4 O12 | P1 | 1 | 0.004268 | 2025-11-21 02:54:24 | 1,064 | 1.886589 | 1.885846 | 2.011076 | 0.000742 | 0.125229 | 0.124487 | 0.125229 | -89.681037 | 0.004028 | 0.00411 | 0.005072 | -89.698639 | 0.054934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.630349758572351, 0.0, -0.3181615193612063], [-0.4248900088978728, 7.318746542390196, -2.784889775813263], [0.0, 0.0, 7.7408319]], "pbc": [true, true, true], "a": 6.63797896, "b": 7.842205910000001, "c": 7.7408319, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.630349758572351,0.0,-0.3181615193612063],[-0.42489000889787276,7.318746542390196,-2.784889775813263],[0.0,0.0,7.7408319]],"pbc":[true,true,true],"a":6.63797896,"b":7.842205910000001,"c":7.7408319,"alpha":110.80053032999999,"b... | 0.004403 | 0.005072 | [
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mtgn_605352_Fe4Te8 | Fe4 Te8 | Fe12 Te24 | R3m | 160 | 0.004728 | 2025-11-21 04:08:32 | 1,064 | 4.547573 | 4.553173 | 4.068774 | 0.0056 | 0.484399 | 0.478799 | 0.484399 | -58.794401 | 2.353299 | 2.364505 | 2.672943 | -60.076736 | 0.012151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.283306059829462, -0.0784338302568295, -3.3576339633316192], [-4.003304071879751, 5.887258769952245, -0.1321124044765465], [0.0991238925683243, 0.2009979622955226, 7.69789804817196]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2828329856888905, -0.08002470141648564, -3.358166280216113], [-4.0038489487569615, 5.886690803083181, -0.1309143571115782], [0.09875902890096241, 0.20230163304179674, 7.698514426835698]], "pbc": [true, true, true], "a... | 2.463582 | 2.672943 | [
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0.144349835224... | 6 | 6 | 0.381017 | 1.015991 | 0.383716 | 1.026833 | mattergen | mattergen_base |
cd-251023-01e899b5e691440993f447d1c9e0a47b | Na3 Se1 O3 F1 | Na9 Se3 O9 F3 | R3m | 160 | -0.000781 | 2025-11-21 04:10:45 | 1,064 | 1.733322 | 1.733524 | 1.734043 | 0.000202 | 0.000519 | 0.000721 | 0.000721 | -38.557794 | 0.002481 | 0.00248 | 0.002509 | -38.409836 | 0.002355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.828793115033902, 0.0, 0.0122762595780343], [-0.0053026171393438, 4.828731722625662, 0.0101729202641779], [0.0, 0.0, 4.82954427]], "pbc": [true, true, true], "a": 4.82880872, "b": 4.82874535, "c": 4.82954427, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.828793115033902,0.0,0.012276259578034318],[-0.005302617139343838,4.828731722625662,0.010172920264177857],[0.0,0.0,4.82954427]],"pbc":[true,true,true],"a":4.82880872,"b":4.82874535,"c":4.82954427,"alpha":89.87929249000001,"bet... | 0.00249 | 0.002509 | [
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-0.... | 6 | 6 | 0.070199 | 0.061483 | 0.070215 | 0.06215 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_562952_Te9Mo2 | Te9 Mo2 | Te9 Mo2 | P-1 | 2 | 0.008447 | 2025-11-21 07:24:21 | 1,064 | 3.679989 | 4.295916 | 3.568729 | 0.615927 | 0.727187 | 0.11126 | 0.727187 | -50.452741 | 3.140417 | 1.916611 | 2.238444 | -50.250046 | 0.022729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.722861705875152, 0.0567408424648918, -2.8611472698059885], [-2.7054742556826614, 6.254240814813226, -2.1568469734885554], [-0.3360828813940005, -0.1212288565264832, 8.593075436870452]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.722861705875152, 0.05674084246489184, -2.8611472698059885], [-2.7054742556826614, 6.254240814813226, -2.1568469734885554], [-0.3360828813940005, -0.12122885652648324, 8.593075436870452]], "pbc": [true, true, true], "a... | 2.431824 | 3.140417 | [
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0.1341105786... | 6 | 6 | 2.155555 | 1.466299 | 2.105889 | 1.492144 | mattergen | chemical_system_energy_above_hull |
cd-251023-7c776419c464480ebab173e838ebad1b | K2 Na2 C2 O6 | K2 Na2 C2 O6 | Pmmn | 59 | -0.00013 | 2025-11-21 08:28:54 | 1,064 | 1.432899 | 1.592138 | 1.598594 | 0.159238 | 0.006456 | 0.165694 | 0.165694 | -74.185446 | 0.000558 | 0.001382 | 0.001376 | -74.193039 | 0.017011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.274389605603872, 0.0, 0.0015864197393353], [0.0094275991561776, 5.377530857870612, -0.0120800144761922], [0.0, 0.0, 8.19747239]], "pbc": [true, true, true], "a": 4.274389900000001, "b": 5.37755269, "c": 8.19747239, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.274389605603872,0.0,0.0015864197393352757],[0.009427599156177637,5.377530857870612,-0.01208001447619216],[0.0,0.0,8.19747239]],"pbc":[true,true,true],"a":4.274389900000001,"b":5.37755269,"c":8.19747239,"alpha":90.12870807,"be... | 0.001105 | 0.001382 | [
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-0... | 8 | 8 | 0.12696 | 0.003105 | 0.127833 | 0.001764 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3154574_In2Se2 | In2 Se2 | In2 Se2 | P-3m1 | 164 | 0.000081 | 2025-11-21 05:33:12 | 1,064 | 3.038615 | 3.038977 | 3.277985 | 0.000363 | 0.239008 | 0.23937 | 0.23937 | -14.207876 | 0.039739 | 0.039783 | 0.124436 | -14.537396 | 0.001507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110097376691938, 0.0010396241667064, -0.004479337309169], [-2.0558467072731066, 3.5580343756972854, 0.0019686252831645], [0.004434416050739, 7.18863757375e-05, 8.872481044636158]], "pbc": [true, true, true], "a": 4.11... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110097376691938, 0.0010396241667064046, -0.004479337309169048], [-2.0558467072731066, 3.5580343756972854, 0.00196862528316446], [0.004434416050738952, 7.1886375737544e-05, 8.872481044636158]], "pbc": [true, true, true... | 0.067986 | 0.124436 | [
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-0.0371... | 6 | 6 | 0.097554 | 0.177934 | 0.097618 | 0.177803 | mattergen | mattergen_base |
mtgn_1053293_Cr2Sb8 | Cr2 Sb8 | Cr2 Sb8 | P4/nbm | 125 | 0.008828 | 2025-11-21 03:04:37 | 1,064 | 5.757101 | 6.837804 | 5.757528 | 1.080703 | 1.080276 | 0.000427 | 1.080703 | -50.274826 | 2.882432 | 4.254992 | 2.882157 | -51.208485 | 0.021132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.508544255653276, -0.0076702724825439, 0.005214773523462], [0.0040241433637758, 5.707363939054322, 0.0100387240856704], [-0.0045721633116143, -0.0109265870591589, 6.508616186591638]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.508544255653276, -0.007670272482543899, 0.005214773523461989], [0.004024143363775833, 5.707363939054322, 0.010038724085670376], [-0.004572163311614277, -0.010926587059158908, 6.508616186591638]], "pbc": [true, true, t... | 3.33986 | 4.254992 | [
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0.023742421... | 6 | 6 | 1.045137 | 4.986804 | 1.030998 | 4.926402 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-1211b3bc40cc48c98309ebebc0774cfc | K6 P2 S8 | K6 P2 S8 | P2_1/m | 11 | 0.000212 | 2025-11-21 09:25:40 | 1,064 | 1.992843 | 2.003678 | 1.992492 | 0.010835 | 0.011186 | 0.000351 | 0.011186 | -65.935491 | 0.004817 | 0.005141 | 0.004918 | -66.401917 | 0.014983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.048941319203651, 0.0, -0.0036803797478324], [-1.8237561748815712, 7.203692460689711, 0.0099160403279102], [0.0, 0.0, 9.52468527]], "pbc": [true, true, true], "a": 7.04894228, "b": 7.430973690000001, "c": 9.52468527, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.048941319203651,0.0,-0.003680379747832361],[-1.8237561748815712,7.203692460689711,0.009916040327910236],[0.0,0.0,9.52468527]],"pbc":[true,true,true],"a":7.04894228,"b":7.430973690000001,"c":9.52468527,"alpha":89.92354334,"bet... | 0.004959 | 0.005141 | [
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-0.018... | 6 | 6 | 0.148719 | 0.02516 | 0.147487 | 0.025325 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1037130_Nb2Te7 | Nb2 Te7 | Nb4 Te14 | C2/m | 12 | 0.002121 | 2025-11-21 03:14:28 | 1,064 | 3.77147 | 4.24046 | 5.024013 | 0.46899 | 0.783553 | 1.252542 | 1.252542 | -44.743521 | 3.033857 | 0.837079 | 3.553365 | -44.713284 | 0.023735 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4724975264512703, 0.0072873504554787, 0.5636191851179881], [1.4541727284551778, 6.642336607455372, 1.9250238677873173], [-0.1402012453517269, 0.419235078701028, 11.886815470234726]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4724975264512703, 0.007287350455478741, 0.5636191851179881], [1.4541727284551778, 6.642336607455372, 1.9250238677873173], [-0.14020124535172687, 0.419235078701028, 11.886815470234726]], "pbc": [true, true, true], "a":... | 2.474767 | 3.553365 | [
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0.1037846... | 1 | 1 | 2.600011 | 2.427856 | 2.695813 | 2.427698 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_988401_Mn4S6 | Mn4 S6 | Mn4 S6 | P2_1/m | 11 | 0.001131 | 2025-11-21 07:14:01 | 1,064 | 4.217705 | 3.704127 | 3.805908 | 0.513578 | 0.10178 | 0.411797 | 0.513578 | -64.347537 | 3.212932 | 2.38951 | 3.072106 | -66.883652 | 0.100118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.378977472135606, 0.0039031320403281, -0.0020744231523439], [-0.0076887415951303, 5.839791686189448, -1.4121863009710056], [0.0053864821234105, 0.0633774405945196, 8.51551451018276]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.378977472135606, 0.003903132040328125, -0.00207442315234387], [-0.007688741595130333, 5.839791686189448, -1.4121863009710056], [0.00538648212341054, 0.06337744059451955, 8.51551451018276]], "pbc": [true, true, true], ... | 2.891516 | 3.212932 | [
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0.076232... | 6 | 6 | 0.498355 | 0.042925 | 0.679261 | 0.051245 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-49b8b52dd6cc4d59a31772f0277413a5 | K2 B2 O2 F4 | K4 B4 O4 F8 | Cmc2_1 | 36 | 0.000955 | 2025-11-21 04:21:15 | 1,064 | 1.465708 | 1.463592 | 1.460137 | 0.002117 | 0.003454 | 0.005571 | 0.005571 | -60.309368 | 0.000443 | 0.000478 | 0.000479 | -60.741081 | 0.003857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.436558130413127, 0.0, -0.0034476530943381], [0.0166121705904272, 5.8528135966324895, -2.7104263396665], [0.0, 0.0, 5.40093955]], "pbc": [true, true, true], "a": 4.43655947, "b": 6.44997007, "c": 5.40093955, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.436558130413127,0.0,-0.0034476530943380675],[0.016612170590427223,5.8528135966324895,-2.7104263396665],[0.0,0.0,5.40093955]],"pbc":[true,true,true],"a":4.43655947,"b":6.44997007,"c":5.40093955,"alpha":114.84867276000001,"beta... | 0.000467 | 0.000479 | [
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-0.13068... | 4 | 4 | 0.000417 | 0.001111 | 0.00039 | 0.0011 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3291244_Ni7Sb3 | Ni7 Sb3 | Ni7 Sb3 | P4mm | 99 | 0.001686 | 2025-11-21 03:21:35 | 1,064 | 4.519341 | 4.527505 | 3.665297 | 0.008164 | 0.862207 | 0.854044 | 0.862207 | -52.278553 | 4.352659 | 4.356925 | 4.25267 | -54.361862 | 0.013586 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.769738376529744, -0.0342495627009872, -0.3461421628296535], [0.0355236521550201, 3.7843724989712095, 0.0135878109867211], [0.7994839301280583, -0.0468263966931751, 9.704436932322674]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.769738376529744, -0.034249562700987154, -0.3461421628296535], [0.035523652155020076, 3.7843724989712095, 0.013587810986721087], [0.7994839301280583, -0.04682639669317512, 9.704436932322674]], "pbc": [true, true, true]... | 4.320752 | 4.356925 | [
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0.079731259... | 6 | 6 | 0.726099 | 0.374422 | 0.729335 | 0.379254 | mattergen | mattergen_base |
cd-251023-756615d0ee21465db84a69f355af4695 | B2 N2 | B4 N4 | Cm | 8 | -0.000071 | 2025-11-21 06:50:12 | 1,064 | 1.7702 | 1.768674 | 1.437046 | 0.001526 | 0.331629 | 0.333155 | 0.333155 | -35.196217 | 0.003022 | 0.002997 | 0.000765 | -35.135834 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4545221281009333, 0.0, -0.536202687834917], [-1.3298792076693662, 2.1230451919044557, -0.1987800828028707], [0.0, 0.0, 12.60687513]], "pbc": [true, true, true], "a": 2.51240765, "b": 2.51304857, "c": 12.60687513, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.4545221281009333,0.0,-0.536202687834917],[-1.3298792076693662,2.1230451919044557,-0.19878008280287068],[0.0,0.0,12.60687513]],"pbc":[true,true,true],"a":2.51240765,"b":2.51304857,"c":12.60687513,"alpha":94.5367885,"beta":102.... | 0.002261 | 0.003022 | [
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0.0315901888155... | [
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0.03159018... | 2 | 2 | 0.363946 | 0.01029 | 0.363946 | 0.01029 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1044001_Ta1S2 | Ta1 S2 | Ta1 S2 | P-6m2 | 187 | -0 | 2025-11-21 05:52:15 | 1,064 | 3.067047 | 3.067373 | 3.102046 | 0.000326 | 0.034673 | 0.034999 | 0.034999 | -23.24356 | 0.034316 | 0.034329 | 0.519415 | -23.254938 | 0.00062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.347121950278572, -0.0019935159259631, -0.0010463754954453], [-1.6722969005077215, 2.899787535074259, -0.0017261218007434], [0.0020151277006772, 0.0037901482572285, 7.032578337941839]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.347121950278572, -0.001993515925963081, -0.0010463754954453184], [-1.6722969005077215, 2.899787535074259, -0.0017261218007434186], [0.002015127700677182, 0.003790148257228451, 7.032578337941839]], "pbc": [true, true, ... | 0.19602 | 0.519415 | [
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0.085822278... | 6 | 6 | 1.951725 | 1.290127 | 1.952073 | 1.293128 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-0b6a87a4cf4c4c8f9a9dfb82d44a029a | Cs8 O3 F1 | Cs8 O3 F1 | P2/m | 10 | -0.001092 | 2025-11-21 07:25:19 | 1,064 | 2.481157 | 2.094946 | 2.107618 | 0.386211 | 0.012672 | 0.373539 | 0.386211 | -37.916272 | 0.166253 | 0.117044 | 0.129435 | -38.086178 | 0.006211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.281982930017307, 0.0, 0.1319551123780163], [-0.1088358606388168, 7.504452530766067, 0.0011381037673711], [0.0, 0.0, 8.68425812]], "pbc": [true, true, true], "a": 8.28303407, "b": 7.50524179, "c": 8.68425812, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.281982930017307,0.0,0.1319551123780163],[-0.10883586063881681,7.504452530766067,0.0011381037673711103],[0.0,0.0,8.68425812]],"pbc":[true,true,true],"a":8.28303407,"b":7.50524179,"c":8.68425812,"alpha":89.9913116,"beta":89.087... | 0.137577 | 0.166253 | [
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-0.... | 6 | 6 | 0.090536 | 0.237273 | 0.094583 | 0.239709 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_990733_Nb3Se4 | Nb3 Se4 | Nb6 Se8 | C2/m | 12 | 0.008411 | 2025-11-21 10:11:33 | 1,064 | 4.088718 | 4.150497 | 3.931858 | 0.061779 | 0.218639 | 0.15686 | 0.218639 | -50.286734 | 3.478939 | 2.041599 | 1.179875 | -49.819244 | 0.005166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3280233417226412, 0.0008999660624578, -0.8115441708844698], [-0.6569239216362971, 5.86509036795082, -2.6813295791207596], [0.0236950438818309, -0.0083639084329939, 7.319683763243197]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3280233417226412, 0.0008999660624577573, -0.8115441708844698], [-0.6569239216362971, 5.86509036795082, -2.6813295791207596], [0.023695043881830875, -0.00836390843299385, 7.319683763243197]], "pbc": [true, true, true],... | 2.233471 | 3.478939 | [
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0.10281300... | 1 | 1 | 1.136107 | 1.726755 | 1.129921 | 1.735416 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-bf55091a67fe4a2694b442f87a23af6c | Mg1 Al4 Hg1 Te8 | Mg1 Al4 Hg1 Te8 | P-42m | 111 | -0.000321 | 2025-11-21 03:43:40 | 1,064 | 3.38054 | 3.376721 | 3.164826 | 0.003819 | 0.211895 | 0.215713 | 0.215713 | -48.289379 | 0.323957 | 0.325952 | 0.051235 | -48.642578 | 0.006968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.055084032505529, 0.0, 0.0083428506536029], [-0.0026221736427604, 6.044055117975918, -0.0027447268212459], [0.0, 0.0, 12.8269277]], "pbc": [true, true, true], "a": 6.055089779999999, "b": 6.04405631, "c": 12.8269277, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.055084032505529,0.0,0.008342850653602869],[-0.0026221736427603786,6.044055117975918,-0.00274472682124589],[0.0,0.0,12.8269277]],"pbc":[true,true,true],"a":6.055089779999999,"b":6.04405631,"c":12.8269277,"alpha":90.02601916000... | 0.233715 | 0.325952 | [
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0.0811617... | 1 | 1 | 0.13095 | 0.048921 | 0.136957 | 0.056203 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_763341_Rh1Cl8 | Rh1 Cl8 | Rh2 Cl16 | C2/m | 12 | 0.002675 | 2025-11-21 05:56:01 | 1,064 | 1.900014 | 1.785059 | 2.516978 | 0.114955 | 0.731919 | 0.616964 | 0.731919 | -24.053958 | 0.219209 | 0.452478 | 0.14134 | -24.325787 | 0.02396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5107892773087146, -0.011301947760388, -0.5670936116899984], [0.1089796107647967, 6.830402572718905, 0.363783676382977], [0.0086337085562155, 0.4068375497072916, 10.724209682987686]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.510646026993261, -0.011639684129650364, -0.567530572699251], [0.11770914632831853, 6.8254446976535, 0.4223014216453622], [0.00475109978356226, 0.49941750598057266, 10.706835738424619]], "pbc": [true, true, true], "a":... | 0.271009 | 0.452478 | [
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-0.03... | 6 | 6 | 0.679042 | 0.14701 | 0.717079 | 0.14804 | mattergen | mattergen_base |
mtgn_3341492_In7Hg3 | In7 Hg3 | In14 Hg6 | C2/m | 12 | 0.000086 | 2025-11-21 07:54:08 | 1,064 | 1.609527 | 2.877264 | 2.992273 | 1.267737 | 0.115009 | 1.382746 | 1.382746 | -18.368324 | 6.972358 | 2.504845 | 3.693129 | -19.954456 | 0.024622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0861106230760464, -0.0053714488304569, -1.462231848544292], [-0.3033893543012293, 6.408829212809795, -1.0868814087972702], [-0.307778189348502, 0.7108149688120695, 8.506220597080477]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0861106230760464, -0.005371448830456924, -1.462231848544292], [-0.30338935430122926, 6.408829212809795, -1.0868814087972702], [-0.30777818934850204, 0.7108149688120695, 8.506220597080477]], "pbc": [true, true, true], ... | 4.390111 | 6.972358 | [
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cd-251023-3d4fda1364ed4876978cfe2ef62807b7 | Tl4 S2 | Tl6 S3 | R-3m | 166 | 0.00016 | 2025-11-21 02:47:44 | 1,064 | 3.395602 | 3.896319 | 3.428624 | 0.500717 | 0.467695 | 0.033022 | 0.500717 | -19.266712 | 0.077541 | 0.217718 | 0.106136 | -19.791691 | 0.00332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.195462812118316, 0.0, -0.0075302674760304], [-2.072541732506142, 6.604129217390193, -1.136121890810707], [0.0, 0.0, 7.29774266]], "pbc": [true, true, true], "a": 4.19546957, "b": 7.01432284, "c": 7.29774266, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.195462812118316,0.0,-0.007530267476030354],[-2.072541732506142,6.604129217390193,-1.136121890810707],[0.0,0.0,7.29774266]],"pbc":[true,true,true],"a":4.19546957,"b":7.01432284,"c":7.29774266,"alpha":99.32136010000002,"beta":9... | 0.133799 | 0.217718 | [
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0.0100... | 6 | 6 | 0.102317 | 0.229827 | 0.103377 | 0.229001 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_983805_Sb3Te6 | Sb3 Te6 | Sb6 Te12 | C2/m | 12 | 0.001793 | 2025-11-21 05:18:45 | 1,064 | 5.212652 | 5.327431 | 6.39274 | 0.114779 | 1.065309 | 1.180088 | 1.180088 | -31.869031 | 2.311069 | 1.730872 | 3.905806 | -31.923767 | 0.012776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.244033104273151, -0.0084944506631011, -0.9458729601836826], [-2.2784641880685528, 7.374171902470303, -0.3193212520499978], [-0.03456522290161, -0.0883930449235656, 9.838617205934348]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.244033104273151, -0.008494450663101056, -0.9458729601836826], [-2.2784641880685528, 7.374171902470303, -0.31932125204999784], [-0.034565222901610036, -0.08839304492356559, 9.838617205934348]], "pbc": [true, true, true... | 2.649249 | 3.905806 | [
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0.084144887... | 1 | 1 | 1.293062 | 2.066571 | 1.31368 | 2.070453 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-07db0badae9c4cd78149df9c9cf100f2 | K4 Na2 P2 | K4 Na2 P2 | P2_1/m | 11 | -0.003203 | 2025-11-21 08:15:08 | 1,064 | 2.469046 | 2.771445 | 2.500124 | 0.302399 | 0.271321 | 0.031077 | 0.302399 | -19.615916 | 0.419393 | 1.258693 | 0.704925 | -20.322475 | 0.031686 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.897709374385738, 0.0, -0.0014191820996061], [-0.0005076542788002, 6.533288172018889, -4.08758447598263], [0.0, 0.0, 8.89849075]], "pbc": [true, true, true], "a": 4.89770958, "b": 7.706633600000001, "c": 8.89849075, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.897709374385738,0.0,-0.001419182099606127],[-0.0005076542788002,6.533288172018889,-4.08758447598263],[0.0,0.0,8.89849075]],"pbc":[true,true,true],"a":4.89770958,"b":7.706633600000001,"c":8.89849075,"alpha":122.03236255,"beta"... | 0.794337 | 1.258693 | [
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-0.01350... | 6 | 6 | 0.442905 | 0.865847 | 0.418946 | 0.857209 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-9d3c76da3561409ba0b6e50387533f0e | Ne1 | Ne2 | C2/m | 12 | -0.087164 | 2025-11-21 01:18:34 | 1,064 | 1.057166 | 1.057119 | 1.056835 | 0.000047 | 0.000284 | 0.000331 | 0.000331 | -0.021282 | 0.000047 | 0.000047 | 0.000047 | -0.104854 | 0 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.932082802762583, 0.0, 0.336175405954491], [1.5538264833738693, 2.405884615232014, -0.7305675952657003], [0.0, 0.0, 7.52491754]], "pbc": [true, true, true], "a": 2.95129183, "b": 2.9557379000000004, "c": 7.52491754, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.932082802762583,0.0,0.336175405954491],[1.5538264833738693,2.405884615232014,-0.7305675952657003],[0.0,0.0,7.52491754]],"pbc":[true,true,true],"a":2.95129183,"b":2.9557379000000004,"c":7.52491754,"alpha":104.31006749,"beta":8... | 0.000047 | 0.000047 | [
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... | 6 | 6 | 0.063844 | 0.05436 | 0.063844 | 0.05436 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_739996_Rb1Te3 | Rb1 Te3 | Rb2 Te6 | C2/m | 12 | -0.00115 | 2025-11-21 02:38:10 | 1,064 | 0.453114 | 1.962947 | 0.624422 | 1.509832 | 1.338525 | 0.171308 | 1.509832 | -12.054317 | 1.477773 | 0.007693 | 4.587124 | -12.084978 | 0.001613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.32933882566461, -0.0034535055655376, 1.4291082383351283], [1.5178789115957747, 6.403174621625159, 2.690318400111268], [0.1873731782008508, 0.013835918154956, 6.706571138454066]], "pbc": [true, true, true], "a": 4.5591... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.32933882566461, -0.0034535055655375573, 1.4291082383351283], [1.5178789115957747, 6.403174621625159, 2.690318400111268], [0.18737317820085084, 0.013835918154955973, 6.706571138454066]], "pbc": [true, true, true], "a":... | 2.024196 | 4.587124 | [
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0.047089281589... | 1 | 1 | 0.437151 | 1.650949 | 0.433937 | 1.651542 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-7165183fb5e04ccea2f1a5cf567266b5 | Li2 P2 O6 | Li4 P4 O12 | C2/m | 12 | 0.00501 | 2025-11-21 07:26:38 | 1,064 | 1.536945 | 1.502798 | 1.532743 | 0.034148 | 0.029945 | 0.004202 | 0.034148 | -66.754476 | 0.000846 | 0.000732 | 0.000783 | -66.710258 | 0.002881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.389973387787409, 0.0, -1.1309423243108208], [-2.955605060227738, 4.455140170702481, -1.082904111079602], [0.0, 0.0, 6.27430805]], "pbc": [true, true, true], "a": 5.50734452, "b": 5.45495706, "c": 6.27430805, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.389973387787409,0.0,-1.1309423243108208],[-2.955605060227738,4.455140170702481,-1.082904111079602],[0.0,0.0,6.27430805]],"pbc":[true,true,true],"a":5.50734452,"b":5.45495706,"c":6.27430805,"alpha":101.45027634,"beta":101.8500... | 0.000787 | 0.000846 | [
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-0.1626... | 8 | 8 | 0.041333 | 0.000814 | 0.041542 | 0.000989 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-458500ab43164e9fbe002b6bc8d45a60 | Hf8 N2 | Hf8 N2 | I4/mmm | 139 | -0.000525 | 2025-11-21 08:31:33 | 1,064 | 4.605802 | 4.607085 | 3.629822 | 0.001284 | 0.977263 | 0.97598 | 0.977263 | -103.742535 | 2.780092 | 2.779035 | 4.728965 | -103.598793 | 0.001893 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.470990051560391, 0.0, 0.0002747122453116], [7.6617247153e-06, 4.470884689665916, 5.4116515675e-05], [0.0, 0.0, 9.29719513]], "pbc": [true, true, true], "a": 4.47099006, "b": 4.47088469, "c": 9.29719513, "alpha": 89.99... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.470990051560391,0.0,0.0002747122453116273],[7.661724715268987e-6,4.470884689665916,0.000054116515675013854],[0.0,0.0,9.29719513]],"pbc":[true,true,true],"a":4.47099006,"b":4.47088469,"c":9.29719513,"alpha":89.99930648,"beta":... | 3.429364 | 4.728965 | [
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0.098094216... | 6 | 6 | 0.581148 | 4.141953 | 0.579136 | 4.126027 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-8262c55a78174661b7d5022fe98bcb25 | Hf4 N5 | Hf8 N10 | C2/m | 12 | -0.001901 | 2025-11-21 07:33:20 | 1,064 | 3.214898 | 3.101058 | 3.279123 | 0.113839 | 0.178065 | 0.064226 | 0.178065 | -97.087684 | 0.273617 | 1.12697 | 0.591057 | -96.886528 | 0.006828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.118277004314203, 0.0, 0.7260565374448076], [-1.3670552635069044, 5.264611883571248, -1.1902336261484823], [0.0, 0.0, 7.05607562]], "pbc": [true, true, true], "a": 3.20168855, "b": 5.56791114, "c": 7.05607562, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.118277004314203,0.0,0.7260565374448076],[-1.3670552635069044,5.264611883571248,-1.1902336261484823],[0.0,0.0,7.05607562]],"pbc":[true,true,true],"a":3.20168855,"b":5.56791114,"c":7.05607562,"alpha":102.34317853000002,"beta":7... | 0.663881 | 1.12697 | [
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0.0710... | 2 | 2 | 0.347369 | 1.881448 | 0.347651 | 1.897138 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-ecfec5138ede43cab29ef6a0e813879b | K5 P6 | K5 P6 | P-1 | 2 | -0.001267 | 2025-11-21 02:30:18 | 1,064 | 2.406338 | 3.007124 | 2.706097 | 0.600786 | 0.301027 | 0.299759 | 0.600786 | -41.455106 | 0.905463 | 1.105076 | 1.793617 | -42.640526 | 0.054267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.286366354465861, 0.0, -0.7390445253257095], [-1.30568698183716, 6.143336828632043, 1.0119464167655703], [0.0, 0.0, 8.15266307]], "pbc": [true, true, true], "a": 6.32965945, "b": 6.36155967, "c": 8.15266307, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.286366354465861,0.0,-0.7390445253257095],[-1.30568698183716,6.143336828632043,1.0119464167655703],[0.0,0.0,8.15266307]],"pbc":[true,true,true],"a":6.32965945,"b":6.36155967,"c":8.15266307,"alpha":80.84696048,"beta":96.7050902... | 1.268052 | 1.793617 | [
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0.034972849... | 6 | 6 | 0.851202 | 0.339849 | 0.85555 | 0.333853 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_611573_Sb4Se6 | Sb4 Se6 | Sb4 Se6 | P2_1/m | 11 | 0.00041 | 2025-11-21 06:49:12 | 1,064 | 5.979587 | 5.592135 | 5.031019 | 0.387452 | 0.561116 | 0.948567 | 0.948567 | -40.234284 | 1.37563 | 1.424492 | 0.969565 | -40.115505 | 0.009585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.081570894414633, -0.0006816631678624, 0.0010940717549986], [0.0024536659224402, 6.012249594261749, -3.916887073615155], [-0.0043411803779929, -0.3148284109326674, 12.594956075640233]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.084958293672787, -0.0006664682600958306, 0.0011422476359679897], [0.0024479729428841988, 6.053475742810245, -3.9513397632128697], [-0.004211553098255999, -0.3816132466821848, 12.60654243640693]], "pbc": [true, true, t... | 1.256562 | 1.424492 | [
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0.0439... | 1 | 1 | 1.388208 | 1.360623 | 1.392118 | 1.357117 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-baf4737db83441c0866bfb5bd406240c | Hf9 O1 | Hf9 O1 | P-1 | 2 | 0.000969 | 2025-11-21 07:41:08 | 1,064 | 4.085427 | 4.132796 | 4.250173 | 0.04737 | 0.117376 | 0.164746 | 0.164746 | -99.54214 | 3.636181 | 3.515453 | 3.476071 | -99.724541 | 0.007717 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.475761294857477, 0.0, 0.7003860528397577], [-0.7667135327669848, 5.269215638610122, -1.4086730248813701], [0.0, 0.0, 7.12826803]], "pbc": [true, true, true], "a": 5.52037158, "b": 5.50788914, "c": 7.12826803, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.475761294857477,0.0,0.7003860528397577],[-0.7667135327669848,5.269215638610122,-1.4086730248813701],[0.0,0.0,7.12826803]],"pbc":[true,true,true],"a":5.52037158,"b":5.50788914,"c":7.12826803,"alpha":104.81835758,"beta":82.7110... | 3.542568 | 3.636181 | [
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0.025565129... | 6 | 6 | 0.33785 | 3.610611 | 0.336889 | 3.608982 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-8367a6bb04734d55b9610d363a0ab48e | Cs1 K5 Bi1 O1 | Cs1 K5 Bi1 O1 | Pmmm | 47 | -0.004514 | 2025-11-21 00:50:46 | 1,064 | 2.224242 | 2.986597 | 2.393188 | 0.762355 | 0.593408 | 0.168947 | 0.762355 | -19.170163 | 1.081088 | 2.042341 | 1.262834 | -20.134022 | 0.016529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.420198484065246, 0.0, 0.0004156188932747], [0.0176867070015249, 9.181879546291949, -0.0440260503060927], [0.0, 0.0, 8.03880719]], "pbc": [true, true, true], "a": 5.4201985, "b": 9.18200213, "c": 8.03880719, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.420198484065246,0.0,0.0004156188932747283],[0.017686707001524887,9.181879546291949,-0.044026050306092676],[0.0,0.0,8.03880719]],"pbc":[true,true,true],"a":5.4201985,"b":9.18200213,"c":8.03880719,"alpha":90.27472402,"beta":89.... | 1.462088 | 2.042341 | [
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-0.098... | 6 | 6 | 0.460224 | 1.230653 | 0.453996 | 1.220652 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-3eeafa6ec510401b8390ff4efd25a33f | Cs1 Xe5 | Cs2 Xe10 | Cmmm | 65 | null | 2025-11-21 01:38:50 | 1,064 | 1.584347 | 1.50489 | 1.214313 | 0.079458 | 0.290577 | 0.370034 | 0.370034 | 0.062752 | 0.191719 | 0.269987 | 1.385228 | -3.34088 | 0.049301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.256172010425012, 0.0, -0.0003461293772983], [-0.0143304512222311, 5.940233714536772, -2.0118730513838705], [0.0, 0.0, 9.68707334]], "pbc": [true, true, true], "a": 6.256172020000001, "b": 6.27169954, "c": 9.68707334, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.256172010425012,0.0,-0.0003461293772983006],[-0.014330451222231083,5.940233714536772,-2.0118730513838705],[0.0,0.0,9.68707334]],"pbc":[true,true,true],"a":6.256172020000001,"b":6.27169954,"c":9.68707334,"alpha":108.71046204,"... | 0.615645 | 1.385228 | [
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-0.0149811438... | 6 | 6 | 0.27317 | 0.132768 | 0.269803 | 0.134329 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_744613_Ta2Te4 | Ta2 Te4 | Ta4 Te8 | C2/m | 12 | -0.001886 | 2025-11-21 00:44:29 | 1,064 | 3.735689 | 3.932934 | 2.864058 | 0.197245 | 1.068876 | 0.871631 | 1.068876 | -38.228199 | 2.388341 | 1.645591 | 1.389218 | -38.398338 | 0.014387 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.526298144431479, 0.0031388784711416, -0.8146016520856685], [-0.3766671707727107, 6.440123394696172, -1.6030047017034084], [-0.0811013065542523, -0.1035818586585395, 7.6363195738179535]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.526298144431479, 0.003138878471141613, -0.8146016520856685], [-0.3766671707727107, 6.440123394696172, -1.6030047017034084], [-0.08110130655425227, -0.10358185865853951, 7.6363195738179535]], "pbc": [true, true, true],... | 1.807717 | 2.388341 | [
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0.120600... | 6 | 6 | 1.520363 | 1.961517 | 1.530208 | 1.985856 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-c002c7d45d2a4fe58ab11fc5484a80b4 | Cs4 Au2 O4 | Cs4 Au2 O4 | I4/mmm | 139 | 0.000021 | 2025-11-21 01:50:50 | 1,064 | 1.678026 | 2.105575 | 3.256818 | 0.427548 | 1.151243 | 1.578791 | 1.578791 | -39.001651 | 0.032747 | 0.09615 | 0.233157 | -39.230206 | 0.006983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.36637677660038, 0.0, 0.001760439556838], [-0.0009578183704632, 5.807485113154051, -2.609238922870111], [0.0, 0.0, 7.77378487]], "pbc": [true, true, true], "a": 6.36637702, "b": 6.36671124, "c": 7.77378487, "alpha": 11... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.36637677660038,0.0,0.0017604395568380391],[-0.0009578183704632498,5.807485113154051,-2.609238922870111],[0.0,0.0,7.77378487]],"pbc":[true,true,true],"a":6.36637702,"b":6.36671124,"c":7.77378487,"alpha":114.19385674000002,"bet... | 0.120684 | 0.233157 | [
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-0.06... | 6 | 6 | 1.220474 | 0.077405 | 1.234491 | 0.073331 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_990361_Nb1Te2 | Nb1 Te2 | Nb3 Te6 | R3m | 160 | -0.00033 | 2025-11-21 08:07:47 | 1,064 | 3.918781 | 3.855778 | 3.482765 | 0.063003 | 0.373012 | 0.436015 | 0.436015 | -17.814708 | 0.375155 | 0.455654 | 0.288191 | -17.739153 | 0.000265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5932201218312625, 0.0011089349574755, 0.9253804118396878], [1.676826570427429, 3.178158671600143, 0.9245546941845334], [-0.0680601664452264, -0.0421441891465494, 7.702667442218096]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5932201218312625, 0.0011089349574755455, 0.9253804118396878], [1.676826570427429, 3.178158671600143, 0.9245546941845334], [-0.06806016644522643, -0.042144189146549445, 7.702667442218096]], "pbc": [true, true, true], "... | 0.373 | 0.455654 | [
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0.101545509... | 1 | 1 | 2.220606 | 1.891389 | 2.220688 | 1.891428 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-364c1afc7e69418697264cafb6cab9d1 | B2 Se4 | B2 Se4 | P1 | 1 | 0.003886 | 2025-11-21 00:45:23 | 1,064 | 1.88668 | 2.070207 | 1.667793 | 0.183527 | 0.402414 | 0.218887 | 0.402414 | -28.089982 | 0.007871 | 0.012583 | 0.005906 | -27.802368 | 0.029926 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.557340578053937, 0.0, -2.8987502115624424], [-1.8524817597071923, 5.174337457026661, 3.1299024035588325], [0.0, 0.0, 7.80670616]], "pbc": [true, true, true], "a": 8.09420468, "b": 6.32469334, "c": 7.80670616, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.557340578053937,0.0,-2.8987502115624424],[-1.8524817597071923,5.174337457026661,3.1299024035588325],[0.0,0.0,7.80670616]],"pbc":[true,true,true],"a":8.09420468,"b":6.32469334,"c":7.80670616,"alpha":60.33880694,"beta":110.9851... | 0.008787 | 0.012583 | [
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-0.0448... | 6 | 6 | 0.325929 | 0.168265 | 0.345485 | 0.165659 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1032190_Cr2S8 | Cr2 S8 | Cr4 S16 | C2/c | 15 | 0.000355 | 2025-11-21 05:31:26 | 1,064 | 2.401159 | 2.945481 | 2.500371 | 0.544322 | 0.44511 | 0.099212 | 0.544322 | -53.843529 | 0.094683 | 0.657006 | 0.273779 | -55.554142 | 0.03841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6770130807094175, 0.0034944185144761, 2.309115365779496], [-0.5912817927060154, 6.092566026204205, 1.4662407990828772], [0.2427250504741301, 0.0380295964680057, 7.531101244260071]], "pbc": [true, true, true], "a": 6.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6770130807094175, 0.003494418514476116, 2.309115365779496], [-0.5912817927060154, 6.092566026204205, 1.4662407990828772], [0.24272505047413015, 0.038029596468005696, 7.531101244260071]], "pbc": [true, true, true], "a"... | 0.341823 | 0.657006 | [
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cd-251023-108180a340424d20b44b4d9a502d53cf | Rb12 Au4 O4 | Rb12 Au4 O4 | Pnma | 62 | 0.0002 | 2025-11-21 02:49:52 | 1,064 | 2.110015 | 2.108829 | 2.178151 | 0.001185 | 0.069322 | 0.068137 | 0.069322 | -57.650687 | 0.412627 | 0.394792 | 0.372885 | -58.229652 | 0.020046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.901277707081186, 0.0, -0.0029559314097654], [0.0180104721979034, 7.870425418489378, 0.0002569635790451], [0.0, 0.0, 11.16997483]], "pbc": [true, true, true], "a": 7.90127826, "b": 7.870446030000001, "c": 11.16997483, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.901277707081186,0.0,-0.002955931409765432],[0.018010472197903412,7.870425418489378,0.0002569635790450707],[0.0,0.0,11.16997483]],"pbc":[true,true,true],"a":7.90127826,"b":7.870446030000001,"c":11.16997483,"alpha":89.99812934,... | 0.393435 | 0.412627 | [
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cd-251023-8fbf67bf288049268c1b73b8f3c6ebb9 | Hf2 Nb2 Sb2 | Hf2 Nb2 Sb2 | Pmmn | 59 | -0.000001 | 2025-11-21 08:10:12 | 1,064 | 4.57537 | 4.857827 | 5.170629 | 0.282456 | 0.312803 | 0.595259 | 0.595259 | -50.922178 | 3.06397 | 3.497253 | 4.104413 | -50.773144 | 0.005304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.657268835161861, 0.0, 0.000955580078249], [-2.75758849529e-05, 4.47950731033793, -0.0152003244777375], [0.0, 0.0, 7.6394044]], "pbc": [true, true, true], "a": 3.65726896, "b": 4.479533100000001, "c": 7.6394044, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.657268835161861,0.0,0.0009555800782489951],[-0.0000275758849528632,4.47950731033793,-0.015200324477737538],[0.0,0.0,7.6394044]],"pbc":[true,true,true],"a":3.65726896,"b":4.479533100000001,"c":7.6394044,"alpha":90.194421180000... | 3.555212 | 4.104413 | [
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0.034650074836... | 6 | 6 | 0.545654 | 2.991513 | 0.544991 | 3.010422 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-eb42e7d1e17940b6948cb089efa18f63 | Rb2 B2 O2 F4 | Rb4 B4 O4 F8 | Cmc2_1 | 36 | null | 2025-11-21 08:18:02 | 1,064 | 1.485598 | 1.481216 | 1.482667 | 0.004382 | 0.001451 | 0.002931 | 0.004382 | -59.933222 | 0.000471 | 0.000506 | 0.000506 | -60.321075 | 0.005651 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.50492389919553, 0.0, -0.0171411623970702], [-0.0089648428130547, 5.151246053081649, -2.3883923405209426], [0.0, 0.0, 6.69976113]], "pbc": [true, true, true], "a": 4.50495651, "b": 5.67801323, "c": 6.69976113, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.50492389919553,0.0,-0.01714116239707024],[-0.008964842813054697,5.151246053081649,-2.3883923405209426],[0.0,0.0,6.69976113]],"pbc":[true,true,true],"a":4.50495651,"b":5.67801323,"c":6.69976113,"alpha":114.87492049,"beta":90.2... | 0.000494 | 0.000506 | [
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cd-251023-92d9ac490b7146c8add8c9653c20374d | Rb6 Ge7 | Rb6 Ge7 | P1 | 1 | 0.00383 | 2025-11-21 06:15:37 | 1,064 | 2.717201 | 2.87 | 3.053962 | 0.152798 | 0.183962 | 0.336761 | 0.336761 | -38.315241 | 0.490799 | 0.377491 | 0.729921 | -39.377224 | 0.044589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4489437554648505, 0.0, -0.0171125993305645], [-0.0170055653858102, 6.531968015016613, -0.1016380621251525], [0.0, 0.0, 12.35680598]], "pbc": [true, true, true], "a": 6.44896646, "b": 6.532780849999999, "c": 12.3568059... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.4489437554648505,0.0,-0.01711259933056451],[-0.017005565385810186,6.531968015016613,-0.10163806212515254],[0.0,0.0,12.35680598]],"pbc":[true,true,true],"a":6.44896646,"b":6.532780849999999,"c":12.35680598,"alpha":90.89145298,... | 0.532737 | 0.729921 | [
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cd-251023-ead5bfda391a410ca6a390737407c3e5 | Na3 N1 O4 | Na9 N3 O12 | R3m | 160 | 0.000429 | 2025-11-21 08:45:11 | 1,064 | 2.103463 | 2.057752 | 2.117846 | 0.045711 | 0.060094 | 0.014383 | 0.060094 | -40.532266 | 1.630478 | 1.539884 | 1.716791 | -40.477928 | 0.010594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7322833313396435, 0.0, 0.3884076287257079], [-0.4232869728412735, 4.707096367115821, 0.374997816963157], [0.0, 0.0, 4.73676525]], "pbc": [true, true, true], "a": 4.74819608, "b": 4.74094415, "c": 4.73676525, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.7322833313396435,0.0,0.3884076287257079],[-0.4232869728412735,4.707096367115821,0.37499781696315704],[0.0,0.0,4.73676525]],"pbc":[true,true,true],"a":4.74819608,"b":4.74094415,"c":4.73676525,"alpha":85.46329613,"beta":85.3078... | 1.629051 | 1.716791 | [
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cd-251023-0d0f897f7dc2456a9ca7ab9d7ab5c45a | Cs1 C1 N1 O1 | Cs1 C1 N1 O1 | P3m1 | 156 | -0.002067 | 2025-11-21 01:32:48 | 1,064 | 1.448206 | 1.448379 | 1.77336 | 0.000173 | 0.324981 | 0.325154 | 0.325154 | -27.29403 | 0.000725 | 0.000725 | 0.002199 | -27.324303 | 0.004779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.638257671804993, 0.0, -0.0143661483121079], [-2.3000666103715863, 4.037752748013991, -0.0029108043682916], [0.0, 0.0, 5.97531409]], "pbc": [true, true, true], "a": 4.63827992, "b": 4.64690888, "c": 5.97531409, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.638257671804993,0.0,-0.01436614831210793],[-2.3000666103715863,4.037752748013991,-0.0029108043682915525],[0.0,0.0,5.97531409]],"pbc":[true,true,true],"a":4.63827992,"b":4.64690888,"c":5.97531409,"alpha":90.03588984000001,"bet... | 0.001216 | 0.002199 | [
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cd-251023-17eb822faf6e4ade87447d568d821658 | Rb2 Te6 | Rb2 Te6 | Cm | 8 | -0.000457 | 2025-11-21 01:16:48 | 1,064 | 0.477782 | 0.553777 | 0.573768 | 0.075995 | 0.019991 | 0.095985 | 0.095985 | -24.102311 | 4.440099 | 1.629898 | 2.523234 | -24.162409 | 0.012014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.569413439280444, 0.0, -8.10919289196e-05], [-8.39833316744e-05, 7.67385182224614, 0.5398514602882611], [0.0, 0.0, 10.50367919]], "pbc": [true, true, true], "a": 4.569413440000001, "b": 7.692817520000001, "c": 10.50367... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.569413439280444,0.0,-0.00008109192891957407],[-0.00008398333167444191,7.67385182224614,0.5398514602882611],[0.0,0.0,10.50367919]],"pbc":[true,true,true],"a":4.569413440000001,"b":7.692817520000001,"c":10.50367919,"alpha":85.9... | 2.86441 | 4.440099 | [
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cd-251023-0c139b284707448e9a784deffaf7aeeb | Ca2 Ge2 N2 | Ca2 Ge2 N2 | P4/nmm | 129 | -0.000003 | 2025-11-21 01:47:42 | 1,064 | 0.912023 | 0.909191 | 3.562776 | 0.002832 | 2.653585 | 2.650753 | 2.653585 | -33.379976 | 5.660493 | 5.715963 | 0.167243 | -33.870201 | 0.010526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6527112314800116, 0.0, 0.0023069778541856], [0.0006275826752418, 3.6518758481470748, -0.0042197181448703], [0.0, 0.0, 7.32573367]], "pbc": [true, true, true], "a": 3.65271196, "b": 3.6518783399999997, "c": 7.32573367,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6527112314800116,0.0,0.002306977854185562],[0.0006275826752418091,3.6518758481470748,-0.004219718144870307],[0.0,0.0,7.32573367]],"pbc":[true,true,true],"a":3.65271196,"b":3.6518783399999997,"c":7.32573367,"alpha":90.06620486... | 3.8479 | 5.715963 | [
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0.0... | 6 | 6 | 3.108186 | 2.313545 | 3.173303 | 2.299812 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_1036612_Hf2Te8 | Hf2 Te8 | Hf2 Te8 | P4/nbm | 125 | null | 2025-11-21 07:02:21 | 1,064 | 3.467227 | 6.556391 | 6.557966 | 3.089164 | 0.001575 | 3.090738 | 3.090738 | -49.375392 | 0.853795 | 1.935501 | 1.932825 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.078150095723171, 0.0008613584387995, 0.0016151527285061], [-0.0208423313463349, 6.55559014063248, 0.0013719459373215], [0.0033002627314426, -0.0003405595830299, 6.551891714486852]], "pbc": [true, true, true], "a": 7.0... | null | 1.57404 | 1.935501 | null | [
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0.091249... | null | 6 | null | null | 3.000886 | 3.927127 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-7012bbc0377f4188af81ebf51271fa66 | N1 O2 F1 | N2 O4 F2 | Cm | 8 | 0.002051 | 2025-11-21 01:27:23 | 1,064 | 1.460549 | 1.558526 | 1.795999 | 0.097978 | 0.237472 | 0.33545 | 0.33545 | -21.998465 | 0.001404 | 0.001925 | 0.003313 | -22.033928 | 0.00142 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7485524130243526, 0.0, -1.304496440365919], [-1.0241575791583117, 3.537161779645782, -1.2740547190927574], [0.0, 0.0, 5.04254987]], "pbc": [true, true, true], "a": 3.96904978, "b": 3.8966174600000003, "c": 5.04254987,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7485524130243526,0.0,-1.304496440365919],[-1.0241575791583117,3.537161779645782,-1.2740547190927574],[0.0,0.0,5.04254987]],"pbc":[true,true,true],"a":3.96904978,"b":3.8966174600000003,"c":5.04254987,"alpha":109.0846228,"beta"... | 0.002214 | 0.003313 | [
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mtgn_995112_Y2Te8 | Y2 Te8 | Y4 Te16 | Cm | 8 | null | 2025-11-21 03:59:45 | 1,064 | 2.875202 | 4.448559 | 4.573134 | 1.573357 | 0.124575 | 1.697932 | 1.697932 | -44.065122 | 2.15564 | 2.214582 | 3.31615 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.094432674992492, -7.37439525576e-05, 0.7026900256609918], [1.8572614903793385, 7.209004318707933, 1.433674969554929], [0.0726686999216262, -0.1723131382272801, 11.715850032012101]], "pbc": [true, true, true], "a": 4.1... | null | 2.562124 | 3.31615 | null | [
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0.084175... | null | 1 | null | null | 1.474275 | 1.423373 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-7225afd0c2a544a48e6308928d5f03b7 | Hf9 N1 | Hf18 N2 | C2/m | 12 | -0.000467 | 2025-11-21 01:53:27 | 1,064 | 4.32715 | 4.454696 | 4.080426 | 0.127546 | 0.37427 | 0.246724 | 0.37427 | -101.534729 | 3.227898 | 3.703339 | 4.008588 | -101.302727 | 0.015116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2112592394004, 0.0, -0.0015005773998078], [-1.5936978878838364, 7.48446125963985, -3.6308539630437653], [0.0, 0.0, 8.55847676]], "pbc": [true, true, true], "a": 3.21125959, "b": 8.46995477, "c": 8.55847676, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2112592394004,0.0,-0.0015005773998078421],[-1.5936978878838364,7.48446125963985,-3.6308539630437653],[0.0,0.0,8.55847676]],"pbc":[true,true,true],"a":3.21125959,"b":8.46995477,"c":8.55847676,"alpha":115.38347248,"beta":90.026... | 3.646608 | 4.008588 | [
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0.03369482926... | 6 | 6 | 0.331142 | 4.0777 | 0.331581 | 4.073088 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-efaeb6a9d81f4ed1858d7369b653ef12 | K4 Ta2 N2 O4 | K8 Ta4 N4 O8 | Cmc2_1 | 36 | null | 2025-11-21 04:37:24 | 1,064 | 1.99026 | 1.813783 | 1.885687 | 0.176478 | 0.071904 | 0.104573 | 0.176478 | -86.384274 | 0.005954 | 0.002702 | 0.003765 | -86.664444 | 0.004986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.006186824096236, 0.0, 0.0090352078823381], [0.0030150136796359, 6.017502795856289, -3.507081361044893], [0.0, 0.0, 7.02418053]], "pbc": [true, true, true], "a": 6.00619362, "b": 6.96490981, "c": 7.02418053, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.006186824096236,0.0,0.009035207882338091],[0.00301501367963589,6.017502795856289,-3.507081361044893],[0.0,0.0,7.02418053]],"pbc":[true,true,true],"a":6.00619362,"b":6.96490981,"c":7.02418053,"alpha":120.23420297,"beta":89.913... | 0.00414 | 0.005954 | [
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mtgn_1040499_Nb2Se7 | Nb2 Se7 | Nb4 Se14 | C2/m | 12 | null | 2025-11-21 08:26:29 | 1,064 | 3.942835 | 3.575134 | 4.797116 | 0.367701 | 1.221982 | 0.854281 | 1.221982 | -49.794601 | 2.066216 | 0.342323 | 2.206201 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3262383767993784, 0.0015747936824391, 0.593889409721768], [1.457261383323626, 6.463318403374914, 1.4264030633904066], [-0.1199416316893081, 0.3277083182294252, 10.305865740999085]], "pbc": [true, true, true], "a": 3.3... | null | 1.538247 | 2.206201 | null | [
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0.0650991... | null | 1 | null | null | 1.038839 | 0.591768 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-8bbe630b08fd40d788c4a7987b099ddb | Bi2 I4 O12 | Bi2 I4 O12 | P1 | 1 | 0.005943 | 2025-11-21 06:59:50 | 1,064 | 2.356828 | 2.215695 | 2.485349 | 0.141133 | 0.269654 | 0.128521 | 0.269654 | -82.465024 | 0.01536 | 0.010155 | 0.012634 | -82.334335 | 0.067557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.715305177039405, 0.0, -1.6297453773053694], [-0.1751999136616219, 6.287613194667752, 0.0298395336894023], [0.0, 0.0, 9.36063334]], "pbc": [true, true, true], "a": 5.94312908, "b": 6.290124410000001, "c": 9.36063334, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.715305177039405,0.0,-1.6297453773053694],[-0.17519991366162185,6.287613194667752,0.029839533689402346],[0.0,0.0,9.36063334]],"pbc":[true,true,true],"a":5.94312908,"b":6.290124410000001,"c":9.36063334,"alpha":89.72819524,"beta... | 0.012716 | 0.01536 | [
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-0.082... | 7 | 7 | 0.255562 | -0.031074 | 0.251987 | -0.028666 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_985080_Nb2Te6 | Nb2 Te6 | Nb2 Te6 | P2_1/m | 11 | 0.00157 | 2025-11-21 03:43:40 | 1,064 | 4.085294 | 4.008661 | 4.465976 | 0.076632 | 0.457315 | 0.380682 | 0.457315 | -41.888655 | 1.557024 | 0.89228 | 1.578714 | -41.64703 | 0.04287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.750377518343259, -0.0009238283119291, 0.0004507114495412], [0.0061277497560856, 7.621855975122736, -1.556189014517719], [-0.0009093513055245, 0.0399345792133171, 8.05649165504703]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.750377518343259, -0.0009238283119290845, 0.0004507114495411952], [0.00612774975608563, 7.621855975122736, -1.556189014517719], [-0.000909351305524546, 0.039934579213317084, 8.05649165504703]], "pbc": [true, true, true... | 1.342673 | 1.578714 | [
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0.113034909... | 6 | 1 | 2.897362 | 2.551322 | 2.777034 | 2.570595 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-9df5ae452a9d4c6d992c187d656ae592 | Cs7 Te3 | Cs7 Te3 | Pmm2 | 25 | -0.000752 | 2025-11-21 03:55:11 | 1,064 | 2.07934 | 1.571423 | 1.698088 | 0.507917 | 0.126665 | 0.381252 | 0.507917 | -23.868173 | 0.064468 | 0.575561 | 1.24278 | -24.458731 | 0.016993 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.976608189831169, 0.0, 0.0035555965496012], [-0.0017613588213508, 10.63691151122077, -0.0078178385320433], [0.0, 0.0, 11.65411153]], "pbc": [true, true, true], "a": 4.97660946, "b": 10.636914530000002, "c": 11.65411153... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.976608189831169,0.0,0.0035555965496012407],[-0.001761358821350826,10.63691151122077,-0.007817838532043257],[0.0,0.0,11.65411153]],"pbc":[true,true,true],"a":4.97660946,"b":10.636914530000002,"c":11.65411153,"alpha":90.0421108... | 0.627603 | 1.24278 | [
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-0.1399... | 1 | 1 | 0.183939 | 0.225835 | 0.18361 | 0.228578 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-f954460ac8074eeea3446846adf3c89a | Cs1 I5 O12 | Cs1 I5 O12 | P1 | 1 | 0.002234 | 2025-11-21 08:59:10 | 1,064 | 1.95759 | 2.189746 | 2.305388 | 0.232156 | 0.115642 | 0.347798 | 0.347798 | -75.533908 | 0.007535 | 0.009362 | 0.010627 | -75.543243 | 0.032246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.686661632937634, 0.0, 0.5626980685251114], [-0.0076038358579183, 7.955002657987172, -1.9537309573264479], [0.0, 0.0, 10.33721669]], "pbc": [true, true, true], "a": 4.72032058, "b": 8.19140951, "c": 10.33721669, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.686661632937634,0.0,0.5626980685251114],[-0.007603835857918342,7.955002657987172,-1.9537309573264479],[0.0,0.0,10.33721669]],"pbc":[true,true,true],"a":4.72032058,"b":8.19140951,"c":10.33721669,"alpha":103.79860073,"beta":83.... | 0.009175 | 0.010627 | [
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-0.1210463... | 7 | 7 | 0.262997 | -0.004169 | 0.262513 | 0.004749 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_994923_Nb2S10 | Nb2 S10 | Nb2 S10 | P-1 | 2 | 0.007614 | 2025-11-21 03:08:23 | 1,064 | 3.113794 | 2.813004 | 3.752514 | 0.300789 | 0.93951 | 0.63872 | 0.93951 | -67.291833 | 0.1507 | 0.14033 | 0.531564 | -66.499817 | 0.031953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.535201395422766, 0.008812947746006, -0.3231689668119445], [0.1274181078719893, 7.012297046413341, -1.1632743507650292], [-1.0739356325453189, 0.2258026422756365, 11.473845701460483]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.535201395422766, 0.00881294774600599, -0.3231689668119445], [0.12741810787198926, 7.012297046413341, -1.1632743507650292], [-1.0739356325453189, 0.22580264227563646, 11.473845701460483]], "pbc": [true, true, true], "a... | 0.274198 | 0.531564 | [
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0.005323... | 6 | 6 | 0.769832 | 0.141376 | 0.768017 | 0.13919 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_576958_Ge2Te6 | Ge2 Te6 | Ge2 Te6 | P2_1/m | 11 | 0.002817 | 2025-11-21 06:06:53 | 1,064 | 3.052845 | 2.820374 | 4.381441 | 0.232471 | 1.561067 | 1.328596 | 1.561067 | -27.705864 | 6.844959 | 9.971354 | 6.312981 | -27.907234 | 0.017271 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2920775681651895, 0.0001000739437246, -0.0007579868925746], [-0.0012513463275136, 6.058499466628406, 0.9349873778608466], [0.0038758583290395, 1.3986554832054117, 9.449059967223933]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2912444054298, 0.00042592717992412133, -0.0008409749230254462], [-0.0008091721360856415, 6.060785005057583, 0.9355720571477024], [0.0037978005207308582, 1.400744640132847, 9.444852221111606]], "pbc": [true, true, true... | 7.709765 | 9.971354 | [
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0.09941982466... | 1 | 1 | 1.81153 | 2.062623 | 1.811275 | 2.110888 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_560417_Te1Se4 | Te1 Se4 | Te2 Se8 | C2/m | 12 | 0.003623 | 2025-11-21 04:24:37 | 1,064 | 5.158285 | 4.957943 | 4.700624 | 0.200341 | 0.257319 | 0.457661 | 0.457661 | -16.558857 | 1.547675 | 2.316334 | 1.328068 | -16.759645 | 0.029552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9015169072407954, -0.1531405532984269, 1.1998626811406101], [1.7668605829526234, 3.326396972393773, 0.8705302600913678], [0.2207429022859911, -0.6922055453080789, 10.62431056093372]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9015169072407954, -0.15314055329842688, 1.1998626811406101], [1.7668605829526234, 3.326396972393773, 0.8705302600913678], [0.22074290228599108, -0.6922055453080789, 10.62431056093372]], "pbc": [true, true, true], "a":... | 1.730692 | 2.316334 | [
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0.03... | 1 | 1 | 1.046757 | 1.165244 | 1.000265 | 1.176791 | mattergen | chemical_system_energy_above_hull |
mtgn_994670_Ni4Te8 | Ni4 Te8 | Ni4 Te8 | Cmce | 64 | 0.000309 | 2025-11-21 05:33:46 | 1,064 | 3.793561 | 3.990797 | 4.447755 | 0.197236 | 0.456958 | 0.654194 | 0.654194 | -49.525512 | 4.484507 | 2.622872 | 3.934479 | -50.885292 | 0.006141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8660684982122793, 0.0014273347921722, 0.0016820844548923], [-0.0022019020070589, 6.704737673778035, 0.0265622738009517], [-0.0054942240035944, -0.0445030008701475, 11.083850035268009]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8660684982122793, 0.0014273347921722117, 0.001682084454892295], [-0.002201902007058924, 6.704737673778035, 0.026562273800951674], [-0.005494224003594418, -0.04450300087014751, 11.083850035268009]], "pbc": [true, true,... | 3.680619 | 4.484507 | [
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0.126907703... | 6 | 6 | 1.420569 | 0.503476 | 1.423074 | 0.504099 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1393640_Ti3S4 | Ti3 S4 | Ti6 S8 | C2/m | 12 | 0.006677 | 2025-11-21 01:49:30 | 1,064 | 2.107435 | 2.604773 | 4.273571 | 0.497338 | 1.668798 | 2.166136 | 2.166136 | -49.397897 | 2.531063 | 3.072302 | 1.644994 | -49.940292 | 0.027669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.434728947804195, 0.0004439779442517, -0.0022981938145625], [-1.7188897081110575, 5.680455295814629, -1.172924691501712], [0.0040636771578877, -0.0404395981681787, 6.044710162151097]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.434728947804195, 0.00044397794425165714, -0.0022981938145625216], [-1.7188897081110575, 5.680455295814629, -1.172924691501712], [0.004063677157887718, -0.04043959816817868, 6.044710162151097]], "pbc": [true, true, tru... | 2.41612 | 3.072302 | [
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0.01996037450... | 6 | 6 | 0.614114 | 0.779362 | 0.618718 | 0.793685 | mattergen | mattergen_base |
cd-251023-e51bf3d0ecf24f31811bc4b3424888b8 | Cs4 Ta2 N2 O4 | Cs4 Ta2 N2 O4 | P2_1/m | 11 | null | 2025-11-21 08:46:59 | 1,064 | 2.075633 | 1.947489 | 1.915858 | 0.128144 | 0.031632 | 0.159776 | 0.159776 | -85.324549 | 0.007299 | 0.003825 | 0.003288 | -85.438187 | 0.00622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.367450453560354, 0.0, -0.0090465525678312], [0.0027725959263298, 6.3686950442498045, -3.9451164089210167], [0.0, 0.0, 7.59329339]], "pbc": [true, true, true], "a": 6.367456879999999, "b": 7.49161049, "c": 7.59329339, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.367450453560354,0.0,-0.009046552567831151],[0.0027725959263297695,6.3686950442498045,-3.9451164089210167],[0.0,0.0,7.59329339]],"pbc":[true,true,true],"a":6.367456879999999,"b":7.49161049,"c":7.59329339,"alpha":121.77632585,"... | 0.004804 | 0.007299 | [
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... | 6 | 6 | -0.021904 | 0.083692 | -0.02444 | 0.083148 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-da35103df681479d8ac278e1497f8721 | K6 Sb1 S3 Cl3 | K6 Sb1 S3 Cl3 | P1 | 1 | 0.001364 | 2025-11-21 09:22:06 | 1,064 | 1.78155 | 1.87244 | 1.84844 | 0.09089 | 0.024 | 0.06689 | 0.09089 | -46.547605 | 0.004547 | 0.005714 | 0.005545 | -47.046181 | 0.017783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.883931749059444, 0.0, -1.643218508168213], [-1.4588619554427515, 7.535209178515767, -1.183832082311597], [0.0, 0.0, 7.86096977]], "pbc": [true, true, true], "a": 8.05335625, "b": 7.7658942799999995, "c": 7.86096977, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.883931749059444,0.0,-1.643218508168213],[-1.4588619554427515,7.535209178515767,-1.183832082311597],[0.0,0.0,7.86096977]],"pbc":[true,true,true],"a":8.05335625,"b":7.7658942799999995,"c":7.86096977,"alpha":98.76834842,"beta":1... | 0.005269 | 0.005714 | [
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cd-251023-8aba8ad53e784223aafca382cce11b39 | Sr2 P2 O6 F2 | Sr2 P2 O6 F2 | P2_1/m | 11 | 0.003106 | 2025-11-21 07:18:56 | 1,064 | 1.599438 | 1.625239 | 1.675769 | 0.025801 | 0.05053 | 0.076331 | 0.076331 | -81.468136 | 0.000813 | 0.000892 | 0.001074 | -81.806808 | 0.010297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.563240751713597, 0.0, -0.047102015259166], [0.000172511217029, 5.526008645185545, -0.0019158849482127], [0.0, 0.0, 7.05912403]], "pbc": [true, true, true], "a": 4.56348384, "b": 5.526008979999999, "c": 7.05912403, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.563240751713597,0.0,-0.04710201525916605],[0.00017251121702904133,5.526008645185545,-0.0019158849482126589],[0.0,0.0,7.05912403]],"pbc":[true,true,true],"a":4.56348384,"b":5.526008979999999,"c":7.05912403,"alpha":90.01986463,... | 0.000926 | 0.001074 | [
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cd-251023-7c7eb497a3674b67807600f6ad141e46 | Rb2 Te2 S2 | Rb2 Te2 S2 | P-1 | 2 | 0.00761 | 2025-11-21 01:07:30 | 1,064 | 2.036549 | 2.246921 | 3.165641 | 0.210372 | 0.91872 | 1.129092 | 1.129092 | -19.628401 | 0.307137 | 0.589963 | 0.179679 | -20.323912 | 0.036389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.833773881420084, 0.0, 0.6703719880236847], [0.0837271379592573, 4.889615844249542, -0.6392229894591188], [0.0, 0.0, 9.65710682]], "pbc": [true, true, true], "a": 4.88003776, "b": 4.93193262, "c": 9.65710682, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.833773881420084,0.0,0.6703719880236847],[0.08372713795925725,4.889615844249542,-0.6392229894591188],[0.0,0.0,9.65710682]],"pbc":[true,true,true],"a":4.88003776,"b":4.93193262,"c":9.65710682,"alpha":97.44700009000002,"beta":82... | 0.358926 | 0.589963 | [
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cd-251023-d04e8263fb0f4a1da7b06ce2807a7691 | Cs2 K6 Sn2 S8 | Cs2 K6 Sn2 S8 | P2_1 | 4 | 0.000884 | 2025-11-21 06:57:48 | 1,064 | 2.021894 | 2.021772 | 2.024859 | 0.000123 | 0.003087 | 0.002965 | 0.003087 | -67.464716 | 0.007468 | 0.007765 | 0.007334 | -68.059547 | 0.043462 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.518049480285706, 0.0, 0.00092029214802], [-0.81892640781182, 7.649376744620317, 0.0125494201847387], [0.0, 0.0, 9.90327298]], "pbc": [true, true, true], "a": 8.518049529999999, "b": 7.69309837, "c": 9.90327298, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.518049480285706,0.0,0.0009202921480199917],[-0.81892640781182,7.649376744620317,0.012549420184738654],[0.0,0.0,9.90327298]],"pbc":[true,true,true],"a":8.518049529999999,"b":7.69309837,"c":9.90327298,"alpha":89.90653582,"beta"... | 0.007523 | 0.007765 | [
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mtgn_2858054_W2N3 | W2 N3 | W2 N3 | P-62m | 189 | null | 2025-11-21 04:12:46 | 1,064 | 4.034355 | 3.706211 | 3.706281 | 0.328144 | 0.00007 | 0.328074 | 0.328144 | -51.305224 | 1.026459 | 0.561517 | 0.561978 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7535657394524695, -0.002457596312414, -0.0003301524870867], [0.0036222965389569, 4.329686783058692, -2.532441155683743], [0.0006302075912232, 0.0281949221727379, 5.0148917830343205]], "pbc": [true, true, true], "a": 2... | null | 0.716651 | 1.026459 | null | [
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0.17846832482490... | null | 6 | null | null | 0.869692 | 1.43531 | mattergen | mattergen_base |
cd-251023-953d0930b40941138a41e8c6e1e64020 | Cs2 Na2 C2 O6 | Cs2 Na2 C2 O6 | Pmmn | 59 | -0.000666 | 2025-11-21 08:31:03 | 1,064 | 1.524566 | 1.660874 | 1.669372 | 0.136308 | 0.008498 | 0.144806 | 0.144806 | -73.413054 | 0.000787 | 0.001565 | 0.001587 | -73.397179 | 0.014951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.754429838024106, 0.0, -0.0055863994672199], [0.0258353144440909, 5.576811129224968, -0.0042354499126811], [0.0, 0.0, 8.24356535]], "pbc": [true, true, true], "a": 4.75443312, "b": 5.576872579999999, "c": 8.24356535, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.754429838024106,0.0,-0.005586399467219872],[0.02583531444409093,5.576811129224968,-0.004235449912681111],[0.0,0.0,8.24356535]],"pbc":[true,true,true],"a":4.75443312,"b":5.576872579999999,"c":8.24356535,"alpha":90.043514250000... | 0.001313 | 0.001587 | [
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cd-251023-d0f956b303b84e8bb9d29d05b5051811 | Na4 C2 O6 | Na4 C2 O6 | Pmmn | 59 | -0.001441 | 2025-11-21 04:08:41 | 1,064 | 1.411772 | 1.599 | 1.599688 | 0.187228 | 0.000688 | 0.187916 | 0.187916 | -74.682639 | 0.000567 | 0.00147 | 0.001438 | -74.389847 | 0.004564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.662440728162351, 0.0, -0.0021169881018526], [6.24118621738e-05, 5.141472356325869, -0.0061123635501739], [0.0, 0.0, 8.295836]], "pbc": [true, true, true], "a": 3.66244134, "b": 5.141475990000001, "c": 8.295836, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.662440728162351,0.0,-0.002116988101852649],[0.0000624118621737701,5.141472356325869,-0.006112363550173899],[0.0,0.0,8.295836]],"pbc":[true,true,true],"a":3.66244134,"b":5.141475990000001,"c":8.295836,"alpha":90.06811521,"beta... | 0.001158 | 0.00147 | [
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cd-251023-ad3a1d6e64b243dc8c5c20d32c3cd37f | Rb3 N6 Cl1 | Rb3 N6 Cl1 | P-3m1 | 164 | -0.00023 | 2025-11-21 07:01:58 | 1,064 | 1.455267 | 1.455129 | 2.002255 | 0.000137 | 0.547126 | 0.546989 | 0.547126 | -59.729932 | 0.00079 | 0.00079 | 0.005044 | -59.812595 | 0.010823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.60873263856221, 0.0, 0.002930101765493], [-2.3107593066724355, 3.983644776200081, -0.0078565358839556], [0.0, 0.0, 14.91507579]], "pbc": [true, true, true], "a": 4.60873357, "b": 4.60533343, "c": 14.91507579, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.60873263856221,0.0,0.0029301017654930063],[-2.3107593066724355,3.983644776200081,-0.00785653588395565],[0.0,0.0,14.91507579]],"pbc":[true,true,true],"a":4.60873357,"b":4.60533343,"c":14.91507579,"alpha":90.09774462,"beta":89.... | 0.002208 | 0.005044 | [
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0.03156062... | 8 | 8 | 0.478392 | 0.076587 | 0.477843 | 0.076839 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-46aa8344617543e09f4d48614d677b86 | K4 Te2 S6 | K8 Te4 S12 | Cc | 9 | 0.000018 | 2025-11-21 06:24:06 | 1,064 | 2.186644 | 2.185409 | 2.262887 | 0.001235 | 0.077478 | 0.076243 | 0.077478 | -44.204069 | 0.010678 | 0.010639 | 0.012572 | -44.442905 | 0.014239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.139891803118442, 0.0, -2.069239337924818], [-0.2688387409196859, 6.513853833679057, 0.0102208137398902], [0.0, 0.0, 10.13958594]], "pbc": [true, true, true], "a": 6.47919924, "b": 6.519407220000001, "c": 10.13958594, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.139891803118442,0.0,-2.069239337924818],[-0.2688387409196859,6.513853833679057,0.01022081373989021],[0.0,0.0,10.13958594]],"pbc":[true,true,true],"a":6.47919924,"b":6.519407220000001,"c":10.13958594,"alpha":89.91017439,"beta"... | 0.011297 | 0.012572 | [
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mtgn_1043519_Fe4S4 | Fe4 S4 | Fe2 S2 | P-3m1 | 164 | null | 2025-11-21 04:07:17 | 1,064 | 4.731468 | 3.547041 | 4.632164 | 1.184427 | 1.085123 | 0.099304 | 1.184427 | -52.472862 | 1.998397 | 1.144771 | 1.830257 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5713890379515036, 0.0011038215326285, 0.0017547854858856], [-0.0010853688009869, 6.478862702211054, 0.0634280369819693], [-0.0032880318328712, -0.0042302358984691, 6.193498394015749]], "pbc": [true, true, true], "a": ... | null | 1.657808 | 1.998397 | null | [
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0.1237214200... | null | 6 | null | null | 0.110476 | 0.026552 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_562660_Te6W1 | Te6 W1 | Te12 W2 | C2/m | 12 | 0.021953 | 2025-11-21 03:48:34 | 1,064 | 3.690228 | 4.143832 | 4.186031 | 0.453604 | 0.042199 | 0.495803 | 0.495803 | -30.635172 | 4.271064 | 1.622327 | 4.522793 | -30.700598 | 0.044134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.838540019740964, 0.0007952386519079, 0.7646444944571206], [1.4965762344413138, 6.044288789567722, 2.428436999022522], [0.0402362356774976, 0.0486840410057026, 9.806246311752048]], "pbc": [true, true, true], "a": 3.913... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.838540019740964, 0.0007952386519078738, 0.7646444944571206], [1.4965762344413138, 6.044288789567722, 2.428436999022522], [0.04023623567749759, 0.048684041005702575, 9.806246311752048]], "pbc": [true, true, true], "a":... | 3.472061 | 4.522793 | [
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0.13170716... | 6 | 6 | 0.767907 | 1.381017 | 0.741601 | 1.287566 | mattergen | chemical_system_energy_above_hull |
cd-251023-5c5c0c3d0bdf4de2b6383fa7f6fb0ec0 | K6 Sn1 W1 S8 | K6 Sn1 W1 S8 | P2 | 3 | null | 2025-11-21 03:58:29 | 1,064 | 2.173153 | 2.279645 | 2.344873 | 0.106492 | 0.065227 | 0.171719 | 0.171719 | -71.010702 | 0.042381 | 0.026122 | 0.065782 | -71.734375 | 0.024199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.150233757193676, 0.0, 0.0055150062859265], [0.0026406860407764, 7.331291619872154, -0.8952976864340658], [0.0, 0.0, 13.89943646]], "pbc": [true, true, true], "a": 5.15023671, "b": 7.38575668, "c": 13.89943646, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.150233757193676,0.0,0.005515006285926452],[0.0026406860407763946,7.331291619872154,-0.8952976864340658],[0.0,0.0,13.89943646]],"pbc":[true,true,true],"a":5.15023671,"b":7.38575668,"c":13.89943646,"alpha":96.96248825000002,"be... | 0.044762 | 0.065782 | [
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0.... | 6 | 6 | 0.051597 | 0.045594 | 0.053003 | 0.046973 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1059078_Nb8Se12 | Nb8 Se12 | Nb8 Se12 | Pnma | 62 | 0.001718 | 2025-11-21 09:51:56 | 1,064 | 4.99961 | 3.930405 | 4.081946 | 1.069205 | 0.151542 | 0.917663 | 1.069205 | -141.230333 | 2.328282 | 2.343754 | 1.335809 | -139.077576 | 0.018115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.469677030076564, -0.012815298679602, 0.012735197276086], [0.0373293576935871, 10.118022719717873, 0.0156377009571041], [-0.0444653913089261, -0.0184409084603513, 11.723566598959508]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.469677030076564, -0.012815298679601997, 0.012735197276086034], [0.03732935769358712, 10.118022719717873, 0.015637700957104057], [-0.04446539130892614, -0.01844090846035134, 11.723566598959508]], "pbc": [true, true, tr... | 2.002615 | 2.343754 | [
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0.096282... | 1 | 1 | 0.865035 | 1.6711 | 0.934394 | 1.687875 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-35349d024fea43179745b7e7bcf7c6da | Cs6 N2 O6 | Cs6 N2 O6 | P2_1/m | 11 | -0.000895 | 2025-11-21 09:21:01 | 1,064 | 1.477975 | 1.469768 | 1.602291 | 0.008207 | 0.132523 | 0.124316 | 0.132523 | -65.106789 | 0.164042 | 0.240038 | 0.127817 | -65.246521 | 0.037714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.390447491859088, 0.0, -0.0012150834255089], [0.0068536255954082, 9.273997090882572, -1.8653921091418388], [0.0, 0.0, 10.27634422]], "pbc": [true, true, true], "a": 4.390447660000001, "b": 9.459744009999998, "c": 10.27... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.390447491859088,0.0,-0.0012150834255089324],[0.006853625595408165,9.273997090882572,-1.8653921091418388],[0.0,0.0,10.27634422]],"pbc":[true,true,true],"a":4.390447660000001,"b":9.459744009999998,"c":10.27634422,"alpha":101.37... | 0.177299 | 0.240038 | [
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-... | 6 | 6 | 0.102288 | 0.127774 | 0.104952 | 0.130528 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_877197_Nb2Sb8 | Nb2 Sb8 | Nb1 Sb4 | P4/m | 83 | 0.008299 | 2025-11-21 01:09:21 | 1,064 | 4.162152 | 4.848362 | 4.246274 | 0.68621 | 0.602088 | 0.084122 | 0.68621 | -53.178388 | 4.445561 | 3.104193 | 4.290903 | -53.982594 | 0.020272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.570177990382875, -0.0091979041538138, 0.0765245326170393], [0.0055715294469321, 6.1852299251479295, 0.0030543572770822], [-0.033208172594136, -0.0001797131067063, 6.5750977430808035]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.570177990382875, -0.009197904153813765, 0.07652453261703931], [0.0055715294469320985, 6.1852299251479295, 0.003054357277082216], [-0.03320817259413598, -0.0001797131067062838, 6.5750977430808035]], "pbc": [true, true,... | 3.946885 | 4.445561 | [
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0.059333... | 6 | 6 | 1.255531 | 4.532783 | 1.275853 | 4.685722 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3564105_Te6Ir2 | Te6 Ir2 | Te6 Ir2 | P2_1/m | 11 | 0.003622 | 2025-11-21 04:40:31 | 1,064 | 4.723891 | 4.861142 | 4.285858 | 0.137251 | 0.575284 | 0.438033 | 0.575284 | -37.839572 | 4.710058 | 3.321627 | 3.605229 | -37.850494 | 0.008865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080208058883641, 0.0037878900563217, -0.0048061158413372], [-0.0047121409477473, 5.343352544715571, -0.8585309358096027], [0.0116403346106211, 0.3265177713834561, 9.708317361904884]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080208058883641, 0.003787890056321699, -0.004806115841337168], [-0.0047121409477473035, 5.343352544715571, -0.8585309358096027], [0.011640334610621096, 0.32651777138345606, 9.708317361904884]], "pbc": [true, true, tru... | 3.878971 | 4.710058 | [
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0.11576651... | 6 | 6 | 2.008769 | 0.986295 | 2.004317 | 0.974688 | mattergen | mattergen_base |
mtgn_1058125_V1Cr13 | V1 Cr13 | V2 Cr26 | C2/m | 12 | 0.000015 | 2025-11-21 05:49:35 | 1,064 | 6.641015 | 6.186364 | 6.522926 | 0.454651 | 0.336562 | 0.118089 | 0.454651 | -132.568488 | 3.028031 | 3.380443 | 3.313436 | -134.495941 | 0.003433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8400587361889587, -0.0034975833033353, 1.2766304532214252], [1.7102627621359316, 6.679330975749824, 1.2885306771013942], [0.0034724415688968, -0.0084280152983167, 6.402501600606753]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8400587361889587, -0.0034975833033352548, 1.2766304532214252], [1.7102627621359316, 6.679330975749824, 1.2885306771013942], [0.0034724415688968144, -0.008428015298316657, 6.402501600606753]], "pbc": [true, true, true]... | 3.240637 | 3.380443 | [
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-0.26197948... | 6 | 6 | 0.727582 | 2.674337 | 0.72736 | 2.673535 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-dbf1a3b39f5449b5859c9cb0fb6cb4e3 | Cs2 Se2 O5 | Cs4 Se4 O10 | C2 | 5 | -0.000386 | 2025-11-21 04:30:16 | 1,064 | 1.841551 | 1.924484 | 1.89442 | 0.082932 | 0.030064 | 0.052868 | 0.082932 | -44.898446 | 0.003448 | 0.006183 | 0.00512 | -44.896381 | 0.01491 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.010931700934441, 0.0, -0.059694981435357], [-0.0930145984926551, 6.426760395994436, -1.3238314331341297], [0.0, 0.0, 6.55818164]], "pbc": [true, true, true], "a": 5.01128726, "b": 6.562349469999999, "c": 6.55818164, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.010931700934441,0.0,-0.05969498143535698],[-0.09301459849265506,6.426760395994436,-1.3238314331341297],[0.0,0.0,6.55818164]],"pbc":[true,true,true],"a":5.01128726,"b":6.562349469999999,"c":6.55818164,"alpha":101.6382203100000... | 0.004917 | 0.006183 | [
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-0.125... | 6 | 6 | 0.034556 | -0.024425 | 0.03535 | -0.024448 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-d681eb51557749c597d95ce15d6d7349 | Cs3 K8 Sb4 | Cs6 K16 Sb8 | Cm | 8 | -0.000596 | 2025-11-21 06:03:57 | 1,064 | 2.603038 | 2.572268 | 2.568764 | 0.030769 | 0.003504 | 0.034274 | 0.034274 | -33.246853 | 0.136398 | 0.141645 | 0.141235 | -34.089962 | 0.02183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.688041108372337, 0.0, 0.0013927137064475], [0.0008604615598671, 8.669737631269676, 0.0030486860109246], [0.0, 0.0, 8.65734051]], "pbc": [true, true, true], "a": 8.68804122, "b": 8.669738210000002, "c": 8.65734051, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.688041108372337,0.0,0.0013927137064475466],[0.0008604615598670526,8.669737631269676,0.0030486860109246224],[0.0,0.0,8.65734051]],"pbc":[true,true,true],"a":8.68804122,"b":8.669738210000002,"c":8.65734051,"alpha":89.97985212,"... | 0.13976 | 0.141645 | [
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-0.070... | 1 | 1 | 0.167375 | 0.456878 | 0.170307 | 0.457767 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-b00c1747d8024f7aba704a72f85ef691 | K6 As2 S6 | K6 As2 S6 | P2_1/m | 11 | 0.002999 | 2025-11-21 09:28:01 | 1,064 | 2.198762 | 2.064767 | 2.210295 | 0.133995 | 0.145528 | 0.011532 | 0.145528 | -53.167772 | 0.012462 | 0.007943 | 0.010112 | -53.425598 | 0.0972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.497610988486898, 0.0, -0.009965117807319], [-0.0507715240217057, 6.484612587510216, 0.0062550711257638], [0.0, 0.0, 12.51495417]], "pbc": [true, true, true], "a": 5.49762002, "b": 6.4848143600000006, "c": 12.51495417,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.497610988486898,0.0,-0.00996511780731898],[-0.050771524021705726,6.484612587510216,0.006255071125763823],[0.0,0.0,12.51495417]],"pbc":[true,true,true],"a":5.49762002,"b":6.4848143600000006,"c":12.51495417,"alpha":89.944734079... | 0.010172 | 0.012462 | [
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-0.... | 6 | 6 | 0.133632 | 0.079297 | 0.128649 | 0.084843 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3377328_V2Te6 | V2 Te6 | V2 Te6 | P2_1/m | 11 | 0.000973 | 2025-11-21 07:32:43 | 1,064 | 3.988164 | 3.74438 | 4.130403 | 0.243784 | 0.386022 | 0.142238 | 0.386022 | -37.936987 | 2.899906 | 5.924305 | 1.290552 | -38.812408 | 0.023666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.542203172899503, 0.0056126065650028, -0.0064457206804256], [-0.0103291134341492, 6.192604449188156, 0.1017862399401479], [0.0179541784273513, 0.7604103487153895, 10.631910828374318]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.542203172899503, 0.005612606565002829, -0.006445720680425585], [-0.01032911343414921, 6.192604449188156, 0.10178623994014792], [0.017954178427351267, 0.7604103487153895, 10.631910828374318]], "pbc": [true, true, true]... | 3.371587 | 5.924305 | [
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0.07124731... | 6 | 6 | 2.394945 | 1.618564 | 2.368031 | 1.655873 | mattergen | mattergen_base |
cd-251023-8e464de358964989b1049bcf6e9d6d28 | Cs2 Na4 P2 | Cs2 Na4 P2 | P2_1/m | 11 | -0.001435 | 2025-11-21 07:58:33 | 1,064 | 2.841889 | 2.953558 | 2.935685 | 0.111668 | 0.017873 | 0.093795 | 0.111668 | -19.876793 | 0.547664 | 0.919078 | 0.774368 | -20.326258 | 0.050733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.875254098287496, 0.0, -0.0001292199172167], [0.0096135800759779, 7.312979582239464, -3.4040483719559727], [0.0, 0.0, 7.59135707]], "pbc": [true, true, true], "a": 4.8752541, "b": 8.066430939999998, "c": 7.59135707, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.875254098287496,0.0,-0.00012921991721669612],[0.00961358007597792,7.312979582239464,-3.4040483719559727],[0.0,0.0,7.59135707]],"pbc":[true,true,true],"a":4.8752541,"b":8.066430939999998,"c":7.59135707,"alpha":114.961034110000... | 0.747037 | 0.919078 | [
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-0... | 6 | 6 | 0.239142 | 0.687822 | 0.21789 | 0.651118 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-d3e2b99b1c4b4fb7bd37946aead90c2f | K2 Hf1 C1 S2 N2 | K2 Hf1 C1 S2 N2 | P1 | 1 | null | 2025-11-21 06:37:07 | 1,064 | 2.565703 | 2.56298 | 2.151788 | 0.002723 | 0.411192 | 0.413915 | 0.413915 | -54.228322 | 0.032096 | 0.016348 | 0.009527 | -54.530685 | 0.028751 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.835035310593224, 0.0, 0.0491927389334235], [-0.0257376976451963, 5.955370114233625, -2.6231061822794914], [0.0, 0.0, 7.77413757]], "pbc": [true, true, true], "a": 3.8353507999999996, "b": 6.50751732, "c": 7.77413757, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.835035310593224,0.0,0.049192738933423526],[-0.025737697645196348,5.955370114233625,-2.6231061822794914],[0.0,0.0,7.77413757]],"pbc":[true,true,true],"a":3.8353507999999996,"b":6.50751732,"c":7.77413757,"alpha":113.77140562999... | 0.019324 | 0.032096 | [
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0.0520... | 6 | 6 | 0.276862 | 0.086567 | 0.264796 | 0.088407 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
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