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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3653522_Rb1Li1Sn1F6 | Rb1 Li1 Sn1 F6 | Rb1 Li1 Sn1 F6 | P312 | 149 | -0.000003 | 2026-01-28 21:07:31 | 1,064 | 1.442082 | 1.442013 | 1.437185 | 0.000069 | 0.004828 | 0.004897 | 0.004897 | -42.380734 | 0.000728 | 0.000728 | 0.000696 | -42.947746 | 0.006249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.420756433690603, 0.0017731636677536, -0.0020853817069959], [-2.710739670638022, 4.692743075612928, -0.0012088861836678], [-0.0005683862294245, 0.0043132535356179, 6.124340891505493]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.504212489670454, 0.002657286053489698, -0.0036231108030240784], [-2.751730806515147, 4.76445053621653, -0.0005251742371700415], [-0.0023035347022752803, 0.0042779043768749565, 6.147334412782266]], "pbc": [true, true, ... | 0.000717 | 0.000728 | [
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-0.1... | 9 | 9 | 0.017353 | -0.01303 | 0.017163 | -0.011227 | mattergen | mattergen_base |
mtgn_4055013_Na2ZnF4 | Na4 Zn2 F8 | Na4 Zn2 F8 | Pbam | 55 | -0.000281 | 2026-01-28 20:43:37 | 1,064 | 1.465367 | 1.446859 | 1.454648 | 0.018508 | 0.007789 | 0.010719 | 0.018508 | -58.317305 | 0.000785 | 0.000691 | 0.000756 | -58.976952 | 0.017718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1700832169992665, 0.0008725986301402, 0.0022533511733328], [-0.001678989153264, 5.521453588558628, 0.0039277620497122], [-0.0059701261463213, -0.0071534151083887, 9.659336962177637]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.23384488058999, 0.0007271851484718562, 0.002134124942845374], [-0.00200538971804169, 5.666923023962277, 0.004702213186085674], [-0.006498322827278227, -0.0060178981147139664, 9.723977562640979]], "pbc": [true, true, t... | 0.000744 | 0.000785 | [
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-0.1... | 9 | 0 | 0.008706 | 0.004391 | 0.162527 | 0.055882 | mattergen | mattergen_base |
cd-251023-408c2508696549fe89ebe77aa8eb94d6 | K1 Rb5 As6 | K1 Rb5 As6 | Pm | 6 | 0.000091 | 2026-01-29 00:26:57 | 1,064 | 1.134169 | 2.329164 | 1.920347 | 1.194995 | 0.408817 | 0.786177 | 1.194995 | -38.496248 | 1.489107 | 0.253782 | 0.241727 | -38.874283 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098643999949731, -0.0005199822082949, -0.0039236841545322], [-0.0137300871136498, 6.626897795881025, 0.2849123603501533], [0.0005269918519117, -0.8555413187652556, 15.004743297713736]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.241014247314714,0.0,-0.003953443119140692],[-0.012810589935737124,7.007356995070516,0.6740979170419301],[0.0,0.0,14.47045441]],"pbc":[true,true,true],"a":4.24101609,"b":7.03971762,"c":14.47045441,"alpha":84.50514399000001,"be... | 0.661539 | 1.489107 | [
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-0.00091... | 1 | 1 | 0.524386 | 0.398157 | 0.501553 | 0.381149 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251124-787e64754cb34864b3ed9da3fb287ae4 | Ge2 S2 | Ge6 S6 | R-3m | 166 | -0.007297 | 2026-01-28 15:22:52 | 1,064 | 4.380212 | 4.525927 | 3.734335 | 0.145715 | 0.791593 | 0.645878 | 0.791593 | -18.236023 | 0.83932 | 0.977148 | 0.740172 | -18.512672 | 0.040093 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5613138259956343, -0.000315435001314, 0.7574664047791968], [1.6994642522850785, 3.128028152792715, 0.7617945687090752], [0.1516831623033783, 0.0815180796579863, 7.9235818540090275]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.523404739249113,0.0,0.7477944996572036],[1.6808161214369814,3.094882948364763,0.7559735210700582],[0.0,0.0,8.52781717]],"pbc":[true,true,true],"a":3.60188528,"b":3.6020742999999995,"c":8.52781717,"alpha":77.88516531,"beta":78... | 0.852213 | 0.977148 | [
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0.077383... | [
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0.072529532... | 6 | 6 | 0.82462 | 0.640759 | 0.754772 | 0.634912 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_2863195_Rb3Re1O5 | Rb3 Re1 O5 | Rb12 Re4 O20 | Fmm2 | 42 | -0.010592 | 2026-01-28 15:00:24 | 1,064 | 2.0066 | 2.047255 | 2.118673 | 0.040655 | 0.071418 | 0.112074 | 0.112074 | -55.868931 | 0.006479 | 0.007278 | 0.008708 | -56.069035 | 0.024406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.374651493361821, -0.0033655700038893, -2.902159489033817], [-1.6012971756003587, 5.133834099596718, -2.902864144812874], [0.0269388129158157, 0.0329173140572042, 6.440196260192746]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.488731275831745, 0.08487240541501098, -3.0274811043408865], [-1.5515806113278123, 5.268668627231063, -3.029416042663322], [-0.07560027843791875, -0.10788590271482741, 6.526565207022091]], "pbc": [true, true, true], "a... | 0.007488 | 0.008708 | [
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... | 6 | 6 | 0.711391 | 0.122583 | 0.666111 | 0.123064 | mattergen | mattergen_base |
mtgn_6045537_ | Cs2 Sr2 F6 | Cs4 Sr4 F12 | Imma | 74 | -0.000001 | 2026-01-28 20:49:26 | 1,064 | 1.536913 | 1.535318 | 1.536132 | 0.001595 | 0.000814 | 0.000781 | 0.001595 | -50.024887 | 0.000716 | 0.000716 | 0.000716 | -50.633095 | 0.025094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.881535734266661, 0.0109050682158373, -3.367564031812189], [-3.9427230717180426, 5.510105550387607, -0.0343247127492222], [0.0197442078106806, 0.0185124867966714, 6.775591234756772]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.908139752421081, 0.014956587900922323, -3.388586840765406], [-3.9567315316027036, 5.533469135991922, -0.034413123594893166], [0.012959759206533954, 0.01377415609259193, 6.805848544386184]], "pbc": [true, true, true], ... | 0.000716 | 0.000716 | [
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-0.1443... | 8 | 8 | -0.009966 | 0.002829 | -0.01094 | 0.003285 | mattergen | mattergen_base |
mtgn_4047249_CsGaF4 | Cs2 Ga2 F8 | Cs2 Ga2 F8 | P-1 | 2 | -0.00038 | 2026-01-28 20:25:27 | 1,064 | 1.513869 | 1.519013 | 1.518025 | 0.005144 | 0.000988 | 0.004156 | 0.005144 | -55.387708 | 0.000727 | 0.000757 | 0.000758 | -55.884701 | 0.006787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.767324709113237, -0.0103683698872076, -1.5758261631839954], [-1.0907765105513203, 6.198016762952691, -2.5455078078095936], [0.0020072370689495, -0.0004068678505956, 7.521496877708506]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.761531592584325, -0.00473563089384808, -1.5873491414197831], [-1.086085613347489, 6.220432336992005, -2.5763723760517796], [0.018053188641822506, 0.007608759846788821, 7.6251971215458125]], "pbc": [true, true, true], ... | 0.000747 | 0.000758 | [
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-0.... | 9 | 9 | 0.014413 | 0.000815 | 0.013491 | -0.000605 | mattergen | mattergen_base |
mtgn_6067182_ | Rb3 Zn2 F7 | Rb6 Zn4 F14 | I4/mmm | 139 | -0.000001 | 2026-01-28 20:12:34 | 1,064 | 1.564577 | 1.564577 | 1.565344 | 0 | 0.000767 | 0.000767 | 0.000767 | -48.432785 | 0.000895 | 0.000895 | 0.000894 | -49.477432 | 0.005164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.12536869769099, -0.0066119297536469, -0.7633302011810136], [-0.1349677742436769, 4.123404723175013, -0.7643272522262278], [-0.010415332735856, -0.0104948969833008, 11.476168092606393]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.14237301892234, -0.006045448753592511, -0.7662961560811071], [-0.134847882626029, 4.13978143640716, -0.7668441510765], [-0.00917852582010006, -0.007957886726162931, 11.527664984182625]], "pbc": [true, true, true], "a"... | 0.000895 | 0.000895 | [
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... | 8 | 8 | -0.005589 | -0.001793 | -0.006862 | -0.002591 | mattergen | mattergen_base |
cd-251207-f7bfa963600b41e0a792a8878c13775f | Ca2 N4 | Ca4 N8 | C2/m | 12 | -0.002989 | 2026-01-29 01:23:39 | 1,064 | 2.165215 | 2.257438 | 3.008783 | 0.092222 | 0.751345 | 0.843567 | 0.843567 | -40.370708 | 0.016026 | 0.014973 | 0.039651 | -40.448631 | 0.019625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.566718579555384, -9.59109282561e-05, 0.0051118665945482], [-1.7828261764569096, 3.040787879533561, -0.5908289758474652], [-0.0014706148327418, -0.0280760223168288, 8.390732342937104]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.589655884929798,0.0,0.005731132199126728],[-1.7943265031015503,3.0608084068438757,-0.580099286873075],[0.0,0.0,8.37858506]],"pbc":[true,true,true],"a":3.5896604600000006,"b":3.5950898300000005,"c":8.37858506,"alpha":99.285773... | 0.02355 | 0.039651 | [
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0.0667... | 6 | 6 | 0.828721 | 1.3843 | 0.831165 | 1.343026 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=559-step=21840.ckpt |
cd-251207-7fee822dbf0143faae71517e45b45d43 | As2 P2 Se8 | As2 P2 Se8 | P-1 | 2 | 0.001486 | 2026-01-29 08:02:46 | 1,064 | 4.41904 | 3.676445 | 3.531194 | 0.742595 | 0.145252 | 0.887846 | 0.887846 | -48.679688 | 0.203268 | 0.129813 | 0.105503 | -48.571754 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.373043813238122, -0.1035915349332995, -0.5947052645148156], [0.3395434166288482, 7.089085308749505, -0.5454684939553337], [-0.0466752408792218, 0.4373733710236284, 7.16174188172429]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.458582497583082,0.0,-0.6048796469206802],[0.41788910764179793,7.515967347205499,-1.0444028563126524],[0.0,0.0,7.74923315]],"pbc":[true,true,true],"a":6.486845710000001,"b":7.59968248,"c":7.74923315,"alpha":97.89899489,"beta":... | 0.146195 | 0.203268 | [
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0.0280... | 1 | 1 | 0.605615 | 0.34486 | 0.864818 | 0.383195 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=04-step=0195.ckpt |
cd-251023-b4aff5bdb2af45e78cb9e28bbbc5c866 | Hf1 Zn1 N2 | Hf1 Zn1 N2 | P3m1 | 156 | -0.000002 | 2026-01-28 18:17:22 | 1,064 | 3.089935 | 3.089805 | 2.806909 | 0.000129 | 0.282896 | 0.283025 | 0.283025 | -31.703337 | 0.017185 | 0.017186 | 0.01181 | -31.852119 | 0.002697 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2408738130771346, 5.51900332585e-05, -0.0018108234910885], [-1.6204163859643015, 2.8059414893533416, 0.0004624364591923], [0.0004134575335169, -0.0008001990077766, 5.282316719332003]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.265725687521956,0.0,-0.002080130661530549],[-1.6328900134695765,2.8269786785868716,0.0010218393645989954],[0.0,0.0,5.32357593]],"pbc":[true,true,true],"a":3.26572635,"b":3.26468058,"c":5.32357593,"alpha":89.98206652,"beta":90... | 0.015394 | 0.017186 | [
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0.026... | 2 | 2 | 0.214255 | 0.155313 | 0.219719 | 0.206447 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2cd5f142af454c4d8e8a0299bb8f9bf9 | K1 Hf2 N3 | K1 Hf2 N3 | P-3m1 | 164 | -0.014627 | 2026-01-28 15:31:47 | 1,064 | 3.056771 | 3.057082 | 2.585371 | 0.000311 | 0.471712 | 0.471401 | 0.471712 | -54.446874 | 0.021232 | 0.021246 | 0.011894 | -54.366398 | 0.008764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.246684357095883, 0.0006702514073055, -0.0041334954274756], [-1.6236437224500744, 2.811234387859363, 0.001157749045552], [0.0080397465011497, 0.0044322857974588, 9.010935867973327]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.274698986749421,0.0,-0.007102936932679136],[-1.638239815635707,2.8364238649690763,0.0012376415334947582],[0.0,0.0,9.11858542]],"pbc":[true,true,true],"a":3.27470669,"b":3.2755353099999995,"c":9.11858542,"alpha":89.97835113,"b... | 0.018124 | 0.021246 | [
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0.0483... | 0 | 0 | 0.194613 | 0.741638 | 0.200298 | 0.988278 | crystal-diffusers | test_08-25_11-04/epoch=214-step=3440.ckpt |
mtgn_2944972_Hg1N2O6 | Hg1 N2 O6 | Hg2 N4 O12 | C2 | 5 | -0.000927 | 2026-01-28 20:08:49 | 1,064 | 2.276967 | 2.292088 | 1.728629 | 0.015121 | 0.563459 | 0.548338 | 0.563459 | -48.855274 | 0.013351 | 0.012892 | 0.00752 | -49.02457 | 0.030989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.873168108045604, -0.0237785630880548, -0.1155400968649], [-2.4276904456499704, 4.2901753478765015, -1.0675389544905398], [0.1286145700435676, 0.0855146592064874, 5.729185644718274]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9361392073273755, -0.015054940485659675, -0.1011125933369446], [-2.4565339767628243, 4.264528949881528, -1.1410491044167606], [0.15752697712198346, 0.11162632004726204, 6.160545066054321]], "pbc": [true, true, true], ... | 0.011255 | 0.013351 | [
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-0.1317686... | 7 | 7 | 0.441302 | -0.008442 | 0.440093 | -0.033213 | mattergen | mattergen_base |
mtgn_5571804_NaAsF6 | Na1 As1 F6 | Na4 As4 F24 | Fm-3m | 225 | -0 | 2026-01-28 18:33:16 | 1,064 | 1.386831 | 1.386687 | 1.386723 | 0.000144 | 0.000036 | 0.000108 | 0.000144 | -35.809867 | 0.000613 | 0.000613 | 0.000613 | -36.207687 | 0.010988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.908693534891658, 0.0012114897821747, 2.8418481009427525], [1.6364081219403688, 4.630822842044095, 2.841471282875534], [-0.0023752754811328, -0.0019731237696929, 5.672725651215649]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.011244992028487, 0.001027427993891654, 2.9016683703309285], [1.670431764514516, 4.724518961109231, 2.9012271803358143], [-0.00108850753515092, -0.0011376781979141215, 5.789826206311622]], "pbc": [true, true, true], "a... | 0.000613 | 0.000613 | [
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mtgn_3538568_Gd2Ga1Ge1 | Gd2 Ga1 Ge1 | Gd4 Ga2 Ge2 | Amm2 | 38 | -0.008289 | 2026-01-28 12:14:41 | 1,064 | 5.089625 | 4.208663 | 4.42613 | 0.880962 | 0.217466 | 0.663496 | 0.880962 | -38.719384 | 1.896888 | 1.930815 | 1.850601 | -38.86079 | 0.004135 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023895021382519, -0.0004213543929951, -0.0002005585045223], [0.0002983181828617, 4.010395342481526, -1.6058879308010554], [-0.000585759956848, 0.0039822767123812, 5.820071489446309]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.091364182825865, -0.0003491204588582022, -2.943388962783009e-05], [0.00030949119160657746, 4.037226490762461, -1.615814790482135], [-0.00034392239892640464, 0.010353856875896458, 5.871900441779033]], "pbc": [true, tru... | 1.892768 | 1.930815 | [
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0.01385... | 6 | 6 | 0.226762 | 1.820077 | 0.233714 | 1.774928 | mattergen | mattergen_base |
mtgn_670672_Cs2Sb2F8 | Cs2 Sb2 F8 | Cs2 Sb2 F8 | P2_1/m | 11 | -0.000101 | 2026-01-28 20:37:58 | 1,064 | 1.626869 | 1.690712 | 1.64985 | 0.063842 | 0.040862 | 0.02298 | 0.063842 | -55.498685 | 0.002059 | 0.002514 | 0.00197 | -56.126408 | 0.014098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.875402046020337, -0.0038368539626683, 0.0875341358272488], [0.006968760918779, 6.538002104724045, 0.0075895735185232], [0.2052571346816822, -0.0115996099498898, 8.401243727622239]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.922901408153065, -0.003900101005987548, 0.013413349504691077], [0.006765745213213102, 6.511239283282463, 0.009423914856311682], [0.07710397567116636, -0.009313745527639382, 8.587763233863475]], "pbc": [true, true, tru... | 0.002181 | 0.002514 | [
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-0.... | 9 | 9 | 0.043198 | -0.00364 | 0.04477 | -0.003204 | mattergen | mattergen_base |
mtgn_3493852_Gd2C1O5 | Gd2 C1 O5 | Gd8 C4 O20 | Fmm2 | 42 | -0.009899 | 2026-01-28 14:37:37 | 1,064 | 2.043553 | 2.05631 | 2.077645 | 0.012757 | 0.021336 | 0.034092 | 0.034092 | -84.221269 | 0.003132 | 0.003185 | 0.003225 | -84.163193 | 0.008019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.731911992275448, -0.0034612463302861, -0.9611632111725056], [-0.3967353782156673, 3.709692254140602, -0.9700212125842899], [0.0070285180851406, -0.002768447619009, 7.384291973775289]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.74889876519214, -0.014781068037276626, -0.9607771701805051], [-0.40852750358322204, 3.7256631347156457, -0.9647853986397128], [0.01669275495877534, 0.01764228796168863, 7.418764194626698]], "pbc": [true, true, true], ... | 0.003181 | 0.003225 | [
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cd-251109-8cd3ce657b2a42209207bc44b610b4a0 | Ge2 S2 | Ge6 S6 | R-3m | 166 | -0.007181 | 2026-01-28 12:52:11 | 1,064 | 4.334079 | 4.465591 | 3.686794 | 0.131512 | 0.778797 | 0.647285 | 0.778797 | -18.235179 | 0.803331 | 0.977038 | 0.744481 | -18.510824 | 0.0333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5574053563402135, -8.9165993046e-06, 0.7732369108644586], [1.693936395871151, 3.1277939232909677, 0.776091677069199], [0.1358988085034645, 0.0869838457752131, 7.9228509181237206]], "pbc": [true, true, true], "a": 3.64... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.521483548986791,0.0,0.7647963505720707],[1.6772882737242125,3.0941815420746006,0.7655514760812079],[0.0,0.0,8.45604412]],"pbc":[true,true,true],"a":3.6035759800000005,"b":3.60185014,"c":8.45604412,"alpha":77.72852366,"beta":7... | 0.841617 | 0.977038 | [
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0.072527333... | 6 | 6 | 0.814008 | 0.63224 | 0.753703 | 0.63467 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251121-20ce9883b2ba479d8189f05b2a8a66e8 | Ge2 S2 | Ge6 S6 | R-3m | 166 | -0.007291 | 2026-01-28 12:57:22 | 1,064 | 4.347143 | 4.47626 | 3.683782 | 0.129118 | 0.792478 | 0.663361 | 0.792478 | -18.235396 | 0.824772 | 0.988437 | 0.744479 | -18.512583 | 0.040558 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.562961650462411, -0.0005852343913939, 0.7474622893492583], [1.702921479872202, 3.129157294075679, 0.7503272129448788], [0.1530218295928785, 0.0910387320673034, 7.91209183699884]], "pbc": [true, true, true], "a": 3.640... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.527026316612586,0.0,0.7351871945738541],[1.6861875703690743,3.0968252140077297,0.738317902573647],[0.0,0.0,8.5073523]],"pbc":[true,true,true],"a":3.6028342800000006,"b":3.60259188,"c":8.5073523,"alpha":78.17396903000001,"beta... | 0.852563 | 0.988437 | [
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0.072526... | 6 | 6 | 0.827601 | 0.643848 | 0.754371 | 0.635309 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_6205017_ | K2 Na1 Zn1 F6 | K8 Na4 Zn4 F24 | Fm-3m | 225 | -0 | 2026-01-28 21:00:51 | 1,064 | 0.981971 | 0.982158 | 0.981995 | 0.000186 | 0.000162 | 0.000024 | 0.000186 | -39.634527 | 0.451184 | 0.451811 | 0.45046 | -40.302177 | 0.004528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.120315321768297, -0.0037317048497368, 2.9575359924174256], [1.7084285319375478, 4.824309874447968, 2.9611019829359213], [-0.0015750770296711, -0.0040898468479132, 5.9142549566975555]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.178358383549132, -0.002527752888816087, 2.9920023304283005], [1.728609369328321, 4.8788081364712985, 2.9962325954193125], [-0.0008460085947636408, -0.0028436232711984777, 5.981884911656691]], "pbc": [true, true, true]... | 0.451152 | 0.451811 | [
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... | 8 | 8 | 0.357935 | 0.170763 | 0.356812 | 0.175549 | mattergen | mattergen_base |
mtgn_6011271_ | Yb1 O1 | Yb4 O4 | Fm-3m | 225 | -0.057607 | 2026-01-28 14:29:42 | 1,064 | 2.823484 | 2.823651 | 2.823022 | 0.000167 | 0.000629 | 0.000462 | 0.000629 | -12.326226 | 2.665926 | 2.664865 | 2.66615 | -13.063692 | 0.00107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.943553745222661, 6.84099634497e-05, 1.6993123710537406], [0.9821219917096418, 2.775569099286127, 1.6982503461643583], [-0.0009702337802773, 0.0017443615887349, 3.398535178332632]], "pbc": [true, true, true], "a": 3.39... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.908650159835815, 0.0, 1.6798387765884404], [0.9715443260064944, 2.7419258641883446, 1.6768290996551514], [0.0, 0.0, 3.3579280376434326]], "pbc": [true, true, true], "a": 3.3588843486555264, "b": 3.357649721390056, "c"... | 2.665647 | 2.66615 | [
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0.01310... | 6 | 6 | 0.360879 | 0.140836 | 0.358093 | 0.14446 | mattergen | space_group |
mtgn_3308163_Pt2Se2Br4 | Pt2 Se2 Br4 | Pt4 Se4 Br8 | C2/m | 12 | -0.007152 | 2026-01-28 15:21:22 | 1,064 | 4.859781 | 4.087118 | 4.437841 | 0.772664 | 0.350724 | 0.42194 | 0.772664 | -28.60291 | 0.905967 | 0.291599 | 0.467265 | -28.496191 | 0.047603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.745633501068717, -0.0066323177154113, 0.0091346377854341], [1.8787089557012697, 6.024481091510479, 1.9780813783431848], [-0.0173606287329839, -0.3776531810624283, 8.739424338951302]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.737525511246784, -0.00427994669081604, 0.012240428431214239], [1.8802403348526928, 6.477532224764285, 2.219726192758986], [-0.011127422505433391, -0.2009933656517802, 9.172759135343895]], "pbc": [true, true, true], "a... | 0.554944 | 0.905967 | [
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0.13453... | 6 | 6 | 0.768981 | 0.405022 | 1.047124 | 0.512573 | mattergen | mattergen_base |
mtgn_4031004_TlTeAsO6 | Tl1 Te1 As1 O6 | Tl1 Te1 As1 O6 | P312 | 149 | -0 | 2026-01-28 21:09:55 | 1,064 | 2.062311 | 2.062384 | 2.08583 | 0.000073 | 0.023446 | 0.023518 | 0.023518 | -49.3418 | 0.005261 | 0.005261 | 0.009253 | -49.447754 | 0.002342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.091670896400089, 0.0035043954423936, -0.0006501169407405], [-2.5487744344052645, 4.408039721779277, -0.0001597263040093], [0.0014913280486736, 0.0016444471975275, 6.45129332287834]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.109958542993443, 0.003332901011749154, -0.0008659745542609427], [-2.5580882833929106, 4.42413392895576, 0.0003793223452250186], [0.0012150677789230446, 0.0022812068074461985, 6.414328322702446]], "pbc": [true, true, t... | 0.006592 | 0.009253 | [
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-0.... | 8 | 8 | 0.095411 | 0.009411 | 0.096973 | 0.00946 | mattergen | mattergen_base |
mtgn_570499_Ba2Mo2N5 | Ba2 Mo2 N5 | Ba4 Mo4 N10 | C2 | 5 | -0.009326 | 2026-01-28 15:34:56 | 1,064 | 2.056409 | 2.432346 | 2.734448 | 0.375937 | 0.302101 | 0.678038 | 0.678038 | -72.778472 | 0.708322 | 0.511379 | 0.160325 | -73.429596 | 0.023376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.547733191369867, 0.0524385780423115, 0.122441199167483], [-2.911592283857933, 4.388612810775578, -2.156476345299864], [0.0643593338350234, 0.2001318351191186, 7.825474548267613]], "pbc": [true, true, true], "a": 5.549... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.582354416210965, 0.0832674482592786, 0.04466037512255076], [-2.8752145645934477, 4.332691737402902, -2.1298453788998657], [-0.04550735556209346, 0.20997652062510366, 7.901321499326978]], "pbc": [true, true, true], "a"... | 0.460009 | 0.708322 | [
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0.04882... | 6 | 6 | 0.206209 | 0.64657 | 0.215735 | 0.63394 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251207-e47ab4cbe0194530b9d25280fc8643b7 | Ca1 Mo1 N2 | Ca1 Mo1 N2 | P-6m2 | 187 | -0.010518 | 2026-01-28 14:53:06 | 1,064 | 4.385645 | 4.382924 | 3.252812 | 0.002721 | 1.130112 | 1.132833 | 1.132833 | -32.984555 | 0.103349 | 0.10258 | 0.019675 | -32.85067 | 0.000974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9941476878270445, -0.0001395234432076, -1.8709935387e-05], [-1.4967703273485509, 2.59288748342218, -0.0009378729350795], [5.5476872872e-05, 0.001079132193808, 5.7247528316351906]], "pbc": [true, true, true], "a": 2.99... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.026724929612742,0.0,-0.00004841743128019821],[-1.51293350353111,2.6204944263422494,-0.0014228585437430466],[0.0,0.0,5.76988715]],"pbc":[true,true,true],"a":3.0267249300000003,"b":3.0258818300000003,"c":5.76988715,"alpha":90.0... | 0.075201 | 0.103349 | [
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0.14863... | 6 | 6 | 1.045072 | 0.183529 | 1.088198 | 0.162884 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=434-step=16965.ckpt |
mtgn_726255_Rb1N1O2 | Rb1 N1 O2 | Rb2 N2 O4 | Cm | 8 | -0.000003 | 2026-01-28 18:09:17 | 1,064 | 1.631045 | 1.665475 | 1.41117 | 0.034431 | 0.254305 | 0.219875 | 0.254305 | -22.914166 | 0.002544 | 0.002852 | 0.000886 | -22.974777 | 0.009393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4508186323509955, -0.0352040337969046, 2.04966828211787], [0.4556481898901591, 4.421075088800971, 2.0566105878205017], [-0.0525491042290409, -0.0535446721956219, 4.422298435681548]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.430969156443982, -0.008121009567599612, 2.140642521375855], [0.47986513405324854, 4.393869471443353, 2.1488655519747146], [-0.005130916934109522, -0.00974318836617715, 4.515708555102346]], "pbc": [true, true, true], "... | 0.002094 | 0.002852 | [
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-0.038936... | 7 | 7 | 0.259964 | -0.005204 | 0.26202 | -0.003569 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3701219_Tl2Zn1Cd1F6 | Tl2 Zn1 Cd1 F6 | Tl8 Zn4 Cd4 F24 | Fm-3m | 225 | -0.000241 | 2026-01-28 20:54:35 | 1,064 | 1.83336 | 1.83336 | 1.833306 | 0 | 0.000055 | 0.000055 | 0.000055 | -38.092982 | 0.003136 | 0.003136 | 0.003136 | -38.992268 | 0.000264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.306770354066102, -0.002968712712186, 3.0675166022482214], [1.7728858395973661, 5.003558550309437, 3.0652961701628723], [-0.0019596375778559, 0.000709663284911, 6.130889311588664]], "pbc": [true, true, true], "a": 6.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.311256931653283, -0.002518282424506337, 3.070535086606335], [1.7748572934098614, 5.009051512507703, 3.068234955679981], [-0.0016748225056425765, 0.0008172557320443567, 6.136426827130002]], "pbc": [true, true, true], "... | 0.003136 | 0.003136 | [
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-0.1... | 9 | 9 | 0.039016 | -0.009009 | 0.038771 | -0.009075 | mattergen | mattergen_base |
cd-251112-32683429dbc74a02900c59ac1ea49ede | W2 S4 | W2 S4 | P-1 | 2 | 0.000002 | 2026-01-29 05:22:09 | 1,064 | 3.026679 | 3.025721 | 2.236634 | 0.000959 | 0.789087 | 0.790045 | 0.790045 | -47.433402 | 0.031421 | 0.031397 | 0.005589 | -47.373886 | 0.038392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.169566491016073, 2.45866624998e-05, 0.0321222055728967], [1.5838787496371391, 2.742791943245546, 0.1282746383067609], [-0.0018766551376918, -0.1130391460095495, 22.36461341182411]], "pbc": [true, true, true], "a": 3.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.190792611427953,0.0,0.029476469461612902],[1.5943308559685547,2.760964716533794,0.130904711774015],[0.0,0.0,20.36207584]],"pbc":[true,true,true],"a":3.19092876,"b":3.1909172799999994,"c":20.36207584,"alpha":87.64882877,"beta"... | 0.022802 | 0.031421 | [
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0.24254644983... | 6 | 6 | 0.860891 | 0.060187 | 0.848717 | 0.066643 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_6083496_ | Cs1 N1 O3 | Cs3 N3 O9 | R3m | 160 | -0.000005 | 2026-01-28 18:12:45 | 1,064 | 1.645389 | 1.667275 | 1.613507 | 0.021886 | 0.053768 | 0.031882 | 0.053768 | -29.113623 | 0.002097 | 0.002249 | 0.001859 | -29.165291 | 0.006515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.732351062085778, 0.1318460082765621, 0.8682216541073048], [0.7444533745231887, 4.67990761655399, 0.8777887139916783], [0.1492903224881472, 0.1243036017169428, 4.807975133396677]], "pbc": [true, true, true], "a": 4.813... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.783883314814237, 0.19196279548026518, 0.9469161646256569], [0.8112554796730049, 4.717096721200748, 0.9558670825068006], [0.21869485377075765, 0.18423435145510403, 4.873919444037563]], "pbc": [true, true, true], "a": 4... | 0.002068 | 0.002249 | [
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-0.0772... | 7 | 7 | 0.207903 | -0.007402 | 0.208035 | -0.006356 | mattergen | mattergen_base |
mtgn_4003619_RbNO2 | Rb1 N1 O2 | Rb2 N2 O4 | Cm | 8 | -0.000042 | 2026-01-28 18:10:28 | 1,064 | 1.464753 | 1.664815 | 1.583794 | 0.200062 | 0.08102 | 0.119041 | 0.200062 | -22.91425 | 0.001365 | 0.002853 | 0.002115 | -22.975395 | 0.007533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9807211811168517, -0.0461661881176978, -2.8462917368429377], [-1.8527638332910914, 4.504909886956777, -0.5323168703367135], [-0.1699268511875912, -0.0775189635478193, 5.08653530588188]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.030036217576989, -0.06153852669484175, -2.786791784798252], [-1.919015273745616, 4.507896567651322, -0.5577236855505766], [-0.1328283988067393, -0.09415141599679298, 5.035269507882981]], "pbc": [true, true, true], "a"... | 0.002111 | 0.002853 | [
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cd-251124-cce4bfab6a814b6ca9b57029f6672569 | Rb2 Sb16 | Rb2 Sb16 | C2/m | 12 | -0.000923 | 2026-01-29 04:37:58 | 1,064 | 5.016433 | 4.007754 | 4.819132 | 1.00868 | 0.811378 | 0.197302 | 1.00868 | -68.850683 | 2.746872 | 1.815294 | 2.626905 | -69.863449 | 0.029792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.342996058527523, 0.0022371577224585, -1.6768397518245566], [0.000541416595354, 8.039315286550146, 0.0228351262105898], [-0.493300104208078, -0.0105077645081758, 14.717060174302107]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.2699218029596295,0.0,-1.571685571101216],[-0.0001996379834704728,8.473762939507756,0.029808220640808587],[0.0,0.0,15.32623477]],"pbc":[true,true,true],"a":5.499297350000001,"b":8.473815369999999,"c":15.32623477,"alpha":89.798... | 2.396357 | 2.746872 | [
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0.006847213... | 1 | 1 | 1.139271 | 2.950003 | 1.296577 | 3.520829 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-2b0c404ef68b498aafac545ac7e7e62b | Ta1 Nb10 | Ta1 Nb10 | P-1 | 2 | 0.000025 | 2026-01-29 05:41:30 | 1,064 | 4.977188 | 4.08606 | 4.902044 | 0.891128 | 0.815984 | 0.075144 | 0.891128 | -113.932541 | 1.717556 | 1.20407 | 1.28885 | -112.893463 | 0.004578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.139747047946003, 0.0421507577436995, -1.838228248468425], [0.1246419201035165, 5.217546865627297, -1.190146334527937], [0.0565898903447977, -0.0859959899911201, 7.137402699776211]], "pbc": [true, true, true], "a": 5.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.16396366230569,0.0,-1.9032729432021385],[0.11244586566524443,5.382181887380664,-1.1419603041540733],[0.0,0.0,7.23298984]],"pbc":[true,true,true],"a":5.503541459999999,"b":5.5031444899999995,"c":7.23298984,"alpha":101.97650137... | 1.403492 | 1.717556 | [
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cd-251023-37208186d3c74877b116b74c1f1e3286 | Te6 Mo2 W1 | Te12 Mo4 W2 | C2 | 5 | 0.000034 | 2026-01-29 01:57:34 | 1,064 | 4.563707 | 4.566452 | 3.244979 | 0.002746 | 1.321474 | 1.318728 | 1.321474 | -55.480503 | 0.372986 | 0.37308 | 0.049877 | -55.38715 | 0.049502 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5137390289349257, -0.0001249485556861, 0.0191598563327358], [-1.7567560512841804, 3.0430467282948896, -0.0498643560584224], [0.007150730415743, -0.0273465280011731, 29.062845633763974]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.558279483745892,0.0,0.019967906250513544],[-1.7789195059589427,3.081246054240213,-0.05126808046115228],[0.0,0.0,32.28434494]],"pbc":[true,true,true],"a":3.55833551,"b":3.55826647,"c":32.28434494,"alpha":90.82555545000001,"bet... | 0.265314 | 0.37308 | [
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0.19774015069... | 6 | 6 | 1.1988 | 0.415557 | 1.382128 | 0.488819 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251119-1cabfb814c1a474c9bc37857b4cdeff4 | Mo4 Se8 | Mo2 Se4 | P-1 | 2 | 0.000038 | 2026-01-29 03:05:52 | 1,064 | 3.073939 | 3.078902 | 2.169947 | 0.004963 | 0.908955 | 0.903992 | 0.908955 | -79.868031 | 0.06856 | 0.069554 | 0.008341 | -79.41716 | 0.000516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.292458911413851, -0.0002415340815092, -0.0927477752907578], [0.0017137500390467, 5.705119716564654, 0.038214288483261], [0.0092095040522658, -0.0017591155412979, 30.471207988536214]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3246807021878815,0.0,-0.09374219446723633],[0.0021509633588352338,5.763527847730993,0.03854093200131352],[0.0,0.0,30.4672007]],"pbc":[true,true,true],"a":3.32600201,"b":5.7636571100000005,"c":30.4672007,"alpha":89.61686666,"b... | 0.048818 | 0.069554 | [
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0.21406... | 6 | 6 | 0.912351 | 0.053441 | 0.931703 | 0.062895 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-6932c7d34e214612a8df96d5fb86c1dd | K2 N2 O4 | K2 N2 O4 | Imm2 | 44 | -0 | 2026-01-28 19:48:55 | 1,064 | 1.391977 | 1.836197 | 1.466186 | 0.44422 | 0.370011 | 0.074209 | 0.44422 | -46.123984 | 0.000862 | 0.00452 | 0.001023 | -46.296127 | 0.002787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122492198724473, 0.0022758252598482, 0.0334707533923347], [-0.0082117640484792, 5.843839162941565, 0.0021688999438841], [-0.0031277951689651, -0.0021650496428343, 6.319436062407614]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1968503249989375,0.0,0.03564574812233481],[-0.01164419844205229,5.831261015655181,0.004166431326515504],[0.0,0.0,6.33935498]],"pbc":[true,true,true],"a":4.1970016999999995,"b":5.831274129999999,"c":6.33935498,"alpha":89.95906... | 0.002135 | 0.00452 | [
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mtgn_4100722_LiTlGeF6 | Li1 Tl1 Ge1 F6 | Li1 Tl1 Ge1 F6 | P312 | 149 | -0.000001 | 2026-01-28 21:03:44 | 1,064 | 1.548742 | 1.548807 | 1.57016 | 0.000065 | 0.021353 | 0.021418 | 0.021418 | -42.018237 | 0.001485 | 0.001485 | 0.00156 | -42.633801 | 0.006959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2109105832993245, -6.27804707685e-05, 0.0017005911204437], [-2.6027857660048626, 4.514546966033209, 0.0008813797810163], [0.0001946849430194, -0.0032989965958917, 6.084786373249352]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.258233981351551, -0.002554321590151902, 0.001547926668940507], [-2.628581847970933, 4.555748326281708, 0.0008564701442540336], [2.6576308747057195e-05, -0.003463611113363609, 6.094311456908606]], "pbc": [true, true, t... | 0.00151 | 0.00156 | [
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cd-251126-a94dd3ac2b9246ad84a0749d08437df1 | Mo1 W1 Se4 | Mo2 W2 Se8 | C2 | 5 | 0.000051 | 2026-01-29 01:20:46 | 1,064 | 3.377742 | 3.378408 | 2.420161 | 0.000667 | 0.958247 | 0.95758 | 0.958247 | -41.631773 | 0.060321 | 0.060354 | 0.008946 | -41.472492 | 0.01338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2902979675439035, -0.0001677649822826, 0.0970827766663655], [1.644396464330321, 2.8505588758353433, 0.0793676507084582], [-0.0340301351569459, -0.0400040028997612, 22.787386829698296]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.323630444027831,0.0,0.0985330820386632],[1.661099626791849,2.8794387818055562,0.08390754051048371],[0.0,0.0,22.01086346]],"pbc":[true,true,true],"a":3.3250906899999997,"b":3.3252759500000004,"c":22.01086346,"alpha":88.5540874... | 0.043207 | 0.060354 | [
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0.23217... | 6 | 6 | 0.837911 | 0.063918 | 0.85192 | 0.07431 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_6080438_ | K1 Te1 As1 O6 | K1 Te1 As1 O6 | P312 | 149 | -0 | 2026-01-28 21:19:13 | 1,064 | 1.968074 | 1.967998 | 1.843911 | 0.000076 | 0.124087 | 0.124163 | 0.124163 | -50.235791 | 0.003963 | 0.003963 | 0.002549 | -50.336002 | 0.005591 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.077116715891703, -0.0012706630531919, 0.00123330879834], [-2.537194403927375, 4.39706452997468, -0.0010238513542318], [-0.0013471876930162, 0.0026613822896236, 6.028852707982125]], "pbc": [true, true, true], "a": 5.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.095181320630412, -0.0017536094803696888, 0.0011187886035871853], [-2.5466361129418975, 4.413699046611602, -0.0005793378300864394], [-0.0015164886210991457, 0.0032167732593145083, 6.126538373464867]], "pbc": [true, tru... | 0.003492 | 0.003963 | [
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-0.14... | 8 | 8 | 0.072214 | 0.008002 | 0.072557 | 0.007968 | mattergen | mattergen_base |
mtgn_3529801_Nd2Ti1P2N6 | Nd2 Ti1 P2 N6 | Nd4 Ti2 P4 N12 | C2/m | 12 | -0.008209 | 2026-01-28 13:59:57 | 1,064 | 3.522289 | 3.458142 | 3.439986 | 0.064147 | 0.018156 | 0.082303 | 0.082303 | -95.965447 | 0.310352 | 0.323179 | 0.418098 | -90.483315 | 0.013564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.811257795164729, -0.0002694377229611, 2.4791899745087256], [1.7275756648639864, 4.492005669576243, 2.476534736097577], [0.0558058373225973, 0.0419117579116145, 6.195963436307303]], "pbc": [true, true, true], "a": 5.41... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.854269256525372, 0.0014163313379229104, 2.474583633278731], [1.7446535257473785, 4.5314869103647855, 2.471834369564676], [0.050128312176835894, 0.03791296658199967, 6.196241463270743]], "pbc": [true, true, true], "a":... | 0.350543 | 0.418098 | [
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0.0160... | 6 | 6 | 0.050998 | -0.020772 | 0.060702 | -0.026433 | mattergen | mattergen_base |
mtgn_6174017_ | Cd1 Sn1 F6 | Cd3 Sn3 F18 | R-3 | 148 | -0.000007 | 2026-01-28 18:35:28 | 1,064 | 1.549904 | 1.549388 | 1.55187 | 0.000516 | 0.002483 | 0.001967 | 0.002483 | -34.577951 | 0.00129 | 0.001291 | 0.001289 | -35.368507 | 0.028102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.751627097021565, -0.0029275841706468, 2.480437312511433], [1.7352210273162583, 4.422921989981468, 2.479050829032003], [-0.0332726743113891, -0.022364709495141, 5.8618654299188115]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.878370900133959, -0.0019623999559381673, 2.545613267962338], [1.7815344937297939, 4.538384943185111, 2.545993887044341], [0.03125890477932652, 0.023982232267904014, 5.890529828067725]], "pbc": [true, true, true], "a":... | 0.00129 | 0.001291 | [
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-0.1... | 9 | 9 | 0.030582 | -0.012864 | 0.033542 | -0.010848 | mattergen | mattergen_base |
cd-251207-29102e7d579b4357b31ac8a6ddbc880f | Mo5 W13 | Mo5 W13 | Pm | 6 | 0.000048 | 2026-01-28 23:43:15 | 1,064 | 3.390622 | 2.16112 | 2.18783 | 1.229502 | 0.02671 | 1.202792 | 1.229502 | -223.929729 | 5.460606 | 4.322273 | 4.407289 | -222.76683 | 0.002413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1350754925309077, -1.13722468607e-05, 8.1916787201e-06], [3.61772677364e-05, 9.411952554306735, 0.0001470159489414], [-2.13412657899e-05, 0.0002414074123428, 9.41409183859936]], "pbc": [true, true, true], "a": 3.13507... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1849361099621425,0.0,0.000015528957965954346],[0.00007141545169478404,9.556654459251632,-0.00009593552950008605],[0.0,0.0,9.5556146]],"pbc":[true,true,true],"a":3.18493611,"b":9.55665446,"c":9.5556146,"alpha":90.00057517,"bet... | 4.730056 | 5.460606 | [
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0.519021871182... | 6 | 6 | 1.075909 | 2.409069 | 1.15912 | 2.572847 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=214-step=8385.ckpt |
mtgn_6081087_ | Ga1 As1 O4 | Ga2 As2 O8 | I-4 | 82 | -0.000011 | 2026-01-28 18:37:56 | 1,064 | 1.786115 | 1.778034 | 1.767995 | 0.00808 | 0.010039 | 0.01812 | 0.01812 | -36.194067 | 0.002575 | 0.002559 | 0.002574 | -36.381893 | 0.02146 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.433263401475262, 0.0148320285005639, -2.5206017471236932], [-1.4453928084155165, 4.191429331930739, -2.5192933039477756], [0.0360453403737202, 0.0499195377388815, 5.228121917691322]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.489637201823782, 0.016199166250762776, -2.553560986100072], [-1.4629495840675533, 4.244642283422982, -2.5527483541309253], [0.02459334655009607, 0.03314657079801049, 5.275407278342066]], "pbc": [true, true, true], "a"... | 0.002569 | 0.002575 | [
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-0.12121259... | 8 | 8 | 0.042325 | 0.013759 | 0.042619 | 0.010273 | mattergen | mattergen_base |
cd-251023-17bbf01738724c7ea5d2420ffeebf5da | Rb2 N2 O4 | Rb2 N2 O4 | Imm2 | 44 | -0.000045 | 2026-01-28 19:50:16 | 1,064 | 1.402177 | 1.794914 | 1.469626 | 0.392737 | 0.325288 | 0.067449 | 0.392737 | -45.829632 | 0.000856 | 0.004095 | 0.000953 | -45.952293 | 0.005691 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.401803148366248, 0.0022773071511816, -0.0512583198150178], [-0.0062189295597032, 6.011497436056167, 0.0298715236421191], [0.0030314379451623, -0.0224759704662559, 6.673114180472005]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.466581015944948,0.0,-0.05280146615205631],[-0.009194088506695217,5.994808334326574,0.04958648247037111],[0.0,0.0,6.60932008]],"pbc":[true,true,true],"a":4.4668931,"b":5.99502046,"c":6.60932008,"alpha":89.52608526000002,"beta"... | 0.001968 | 0.004095 | [
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-0.03942... | [
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-0.039015... | 7 | 7 | 0.262412 | -0.004072 | 0.262719 | -0.003503 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4047534_CdGeF6 | Cd1 Ge1 F6 | Cd3 Ge3 F18 | R-3 | 148 | -0.000009 | 2026-01-28 18:44:41 | 1,064 | 1.56397 | 1.563938 | 1.563938 | 0.000032 | 0 | 0.000032 | 0.000032 | -34.830306 | 0.001119 | 0.001119 | 0.001119 | -35.694221 | 0.027789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.57455244285789, 0.0023925354395436, 2.4093774403459176], [1.6511077478512939, 4.264587393270153, 2.409287411817668], [-0.0248666546271428, -0.0173484237994541, 5.596473524508791]], "pbc": [true, true, true], "a": 5.17... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.675323660184904, 0.003871799721181964, 2.466218289818424], [1.6897583836621721, 4.355913768941929, 2.464327972458527], [0.023337650107982333, 0.01336083541044928, 5.635918873933404]], "pbc": [true, true, true], "a": 5... | 0.001119 | 0.001119 | [
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-0.12818... | 9 | 9 | 0.013416 | 0.003267 | 0.020469 | 0.011093 | mattergen | mattergen_base |
mtgn_575941_K1N3 | K1 N3 | K3 N9 | R-3m | 166 | -0.000002 | 2026-01-28 16:55:43 | 1,064 | 1.52591 | 1.4531 | 2.122365 | 0.07281 | 0.669265 | 0.596455 | 0.669265 | -26.683524 | 0.001573 | 0.000963 | 0.005748 | -26.713686 | 0.001738 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9300694903202666, -0.0011996426368001, 1.4989231907754275], [1.6837260087174697, 3.552460541296258, 1.4970902301067397], [0.0024842404311827, 0.0026569117007612, 5.920049451306602]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9987054800467714, 9.578223741823289e-05, 1.5269253226618933], [1.71439491056332, 3.613650418712136, 1.5248643177201409], [0.04445591755698293, 0.02882882317976513, 5.92074809509885]], "pbc": [true, true, true], "a": 4... | 0.002762 | 0.005748 | [
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0.0602... | [
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0.06064... | 8 | 8 | 0.664263 | 0.028031 | 0.672908 | 0.026924 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_6119551_ | Si2 F8 | Si2 F8 | I-43m | 217 | -0.00001 | 2026-01-28 17:50:52 | 1,064 | 1.332104 | 1.332141 | 1.331878 | 0.000038 | 0.000263 | 0.000225 | 0.000263 | -56.470251 | 0.0003 | 0.0003 | 0.0003 | -57.133789 | 0.013253 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.397350212379901, -0.0011150829309025, 0.0076118886246664], [0.0044881402396244, 5.450250647224732, -0.0005316601747088], [-0.0038284492088964, 0.0018372079856774, 5.562565298112133]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.53526197884034, -0.001684909429604377, 0.008949793691575602], [0.004053562117886877, 5.584123452134953, -0.0009510021351731013], [-0.0027574300670046444, 0.0014651379323871617, 5.708519662946222]], "pbc": [true, true,... | 0.0003 | 0.0003 | [
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-0.20200... | 4 | 4 | 0.060812 | -0.000044 | 0.07013 | 0.001146 | mattergen | mattergen_base |
cd-251023-132aeb5f855a44338abe08a24c048c32 | K1 N1 O2 | K2 N2 O4 | Imm2 | 44 | -0.000005 | 2026-01-28 18:14:05 | 1,064 | 1.580128 | 1.563715 | 1.608542 | 0.016413 | 0.044826 | 0.028414 | 0.044826 | -23.062039 | 0.00212 | 0.00227 | 0.002425 | -23.148136 | 0.004229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.737420111780214, 0.0337712023683871, 0.6020124595649031], [-1.5927388787037817, 3.3410684140862186, -1.8176902997842277], [-0.0124799598811346, 0.04301362705878, 4.770205496683004]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.769338918680737,0.0,0.6146338205007792],[-1.6280735222282074,3.4038631112927105,-1.852907409911738],[0.0,0.0,4.77101481]],"pbc":[true,true,true],"a":4.80878035,"b":4.20359053,"c":4.77101481,"alpha":116.15439946000001,"beta":8... | 0.002272 | 0.002425 | [
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-0.0275... | 7 | 7 | 0.270952 | 0.010067 | 0.269855 | 0.010397 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-163b20e104a8428d97ec8b65a6fd4a64 | Na5 As2 S6 | Na5 As2 S6 | P-1 | 2 | 0.002159 | 2026-01-29 06:30:19 | 1,064 | 2.390069 | 2.487844 | 2.206753 | 0.097775 | 0.281091 | 0.183316 | 0.281091 | -50.090417 | 0.358232 | 0.361478 | 0.259726 | -50.512383 | 0.054141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.129207730200508, 0.0651301424240547, 0.6283379754971824], [-1.9072530718689766, 6.427171194123498, -0.6295395253602531], [0.1393240408376769, 0.1309534190683038, 11.169370168124397]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1426837126877984,0.0,0.573808387778728],[-2.0031373204691048,6.731318788163517,-0.6806710355351208],[0.0,0.0,11.10358023]],"pbc":[true,true,true],"a":4.18223438,"b":7.0559566899999995,"c":11.10358023,"alpha":95.5357937,"beta"... | 0.326479 | 0.361478 | [
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... | 6 | 6 | 0.135078 | 0.119265 | 0.131777 | 0.114517 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-3cee86418e7c4eb4852307585941489a | Ga1 P1 S4 | Ga1 P1 S4 | P-42m | 111 | 0.000048 | 2026-01-29 02:52:59 | 1,064 | 2.454192 | 2.148402 | 2.142296 | 0.30579 | 0.006106 | 0.311896 | 0.311896 | -27.106832 | 0.007599 | 0.005586 | 0.005578 | -27.48666 | 0.03568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.773738752821727, -0.0156290211627403, 0.0289218612026666], [-0.0288531266064315, 5.345044007338296, -0.0062349402091942], [-0.0090407272879944, -0.0091081531199901, 5.265804742563018]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.7859178538914735,0.0,0.03867638659675319],[-0.015827028454352052,5.778444051912919,0.0037289658260325326],[0.0,0.0,5.68988765]],"pbc":[true,true,true],"a":5.78604712,"b":5.77846693,"c":5.68988765,"alpha":89.96302583,"beta":89... | 0.006254 | 0.007599 | [
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-0.0237835... | 6 | 6 | 0.107544 | 0.006922 | 0.115146 | 0.019456 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3620043_Cs3Sn2F7 | Cs3 Sn2 F7 | Cs6 Sn4 F14 | C2 | 5 | -0.000116 | 2026-01-28 20:43:50 | 1,064 | 1.679585 | 1.681103 | 1.64393 | 0.001518 | 0.037174 | 0.035656 | 0.037174 | -53.611913 | 0.00262 | 0.002766 | 0.002068 | -54.389565 | 0.027995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.306173366611449, -0.0304661540645068, 3.280342082850077], [2.321627056220518, 5.862292372084419, 3.2743302165497505], [0.0288618134181975, 0.0247442596194958, 8.240756535111226]], "pbc": [true, true, true], "a": 7.108... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3290029802297685, -9.104993602008547e-05, 3.303971800544981], [2.3577724302650536, 5.87325933598239, 3.298985397664329], [-0.03662816554918957, -0.018014498281336708, 8.424252996787272]], "pbc": [true, true, true], "a... | 0.002485 | 0.002766 | [
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-0.15... | 9 | 9 | 0.034779 | 0.007184 | 0.037684 | 0.001263 | mattergen | mattergen_base |
cd-251023-3f128fccea1e4c2cb3ec1ff2e134e970 | K2 O2 | K4 O4 | Immm | 71 | -0.000004 | 2026-01-28 16:34:09 | 1,064 | 1.662079 | 1.688938 | 1.667425 | 0.026859 | 0.021513 | 0.005346 | 0.026859 | -16.231294 | 0.002497 | 0.003434 | 0.002549 | -16.381165 | 0.005554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.845114196592312, -0.0338297226915847, 0.1546699478828876], [-1.6129097757916617, 3.3137044437237377, -1.6995317459808696], [-0.0470407333541088, -0.0295520919726108, 4.857685585867658]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.884069501641562,0.0,0.20359423195211945],[-1.6193791318334616,3.3296577608653704,-1.712735103027666],[0.0,0.0,4.90847583]],"pbc":[true,true,true],"a":4.88831111,"b":4.07951849,"c":4.90847583,"alpha":114.82433262000002,"beta":... | 0.002827 | 0.003434 | [
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-0.0876727... | 7 | 7 | 0.079286 | -0.004028 | 0.078787 | -0.025709 | crystal-diffusers | test_08-25_11-04/epoch=94-step=1520.ckpt |
cd-251023-9c293cecffcd4672aeed7c0ce7a1fc32 | K1 Hf2 N3 | K2 Hf4 N6 | I4/mmm | 139 | -0.013706 | 2026-01-28 15:29:42 | 1,064 | 2.707129 | 2.706332 | 2.664349 | 0.000797 | 0.041982 | 0.042779 | 0.042779 | -54.381017 | 0.021092 | 0.020766 | 0.012517 | -54.333225 | 0.003303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.862783604985413, -0.0001652011124853, -1.3559268929268748], [-0.4771715033018574, 3.833330684131396, -1.3587152433531944], [0.0049814863223533, 0.0102348576740821, 6.194840533507096]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.883038317684743,0.0,-1.3630551299900084],[-0.48051295783900083,3.86089681279812,-1.3687211305910336],[0.0,0.0,6.21313899]],"pbc":[true,true,true],"a":4.11532573,"b":4.12441686,"c":6.21313899,"alpha":109.38159328000002,"beta":... | 0.018125 | 0.021092 | [
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0.0206... | 0 | 0 | 0.125169 | 0.095402 | 0.122912 | 0.133473 | crystal-diffusers | test_08-25_11-04/epoch=24-step=0400.ckpt |
mtgn_3270359_Rb1As2F7 | Rb1 As2 F7 | Rb1 As2 F7 | P1 | 1 | -0.000149 | 2026-01-28 19:52:56 | 1,064 | 1.603123 | 1.628866 | 1.629203 | 0.025743 | 0.000338 | 0.02608 | 0.02608 | -46.013981 | 0.001559 | 0.00175 | 0.001719 | -46.614502 | 0.0186 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.420167127076806, 0.0386504531133319, -1.7985730624194909], [-0.9892312558286884, 5.357022664635654, -1.9615115432984123], [0.2141015553668788, 0.0871663954896025, 7.484931075099044]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527692593110594, 0.021120391121178157, -1.8798901618760693], [-0.9992148938425085, 5.449048945040916, -1.9612830460277162], [0.12177550854555705, 0.10862004015889026, 7.585820592752169]], "pbc": [true, true, true], "a... | 0.001676 | 0.00175 | [
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-0... | 9 | 9 | 0.066365 | 0.006361 | 0.068971 | 0.005429 | mattergen | mattergen_base |
cd-251023-870099eb84fb436a9712d312abbbe10c | Rb8 As8 | Rb4 As4 | Cmcm | 63 | 0.000011 | 2026-01-29 05:48:22 | 1,064 | 1.647861 | 1.367106 | 2.48145 | 0.280755 | 1.114344 | 0.833589 | 1.114344 | -51.082977 | 0.418027 | 0.632833 | 0.146608 | -51.576656 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.894774277847709, -0.3539665439379985, 0.0054894900458419], [-1.7249459525087776, 6.685088296126373, -0.0046663191178177], [-0.0046852427029969, 0.004789832311317, 12.127170772842303]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.727032292231137,0.0,0.00916097069335486],[-1.3445725559993642,6.591626723773403,-0.008960019892069973],[0.0,0.0,13.19123143]],"pbc":[true,true,true],"a":6.72703853,"b":6.72736936,"c":13.19123143,"alpha":90.07631088,"beta":89.... | 0.399156 | 0.632833 | [
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-0.00578... | 1 | 1 | 0.657259 | 0.401165 | 0.619943 | 0.383086 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4093417_RbAs2F7 | Rb1 As2 F7 | Rb2 As4 F14 | Cm | 8 | -0.000258 | 2026-01-28 19:52:50 | 1,064 | 1.546092 | 1.657559 | 1.639818 | 0.111467 | 0.017741 | 0.093726 | 0.111467 | -46.011286 | 0.001132 | 0.00184 | 0.001768 | -46.625351 | 0.015305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.497069675511483, -0.0461376073738761, 0.1295555267942476], [0.1226289985017822, 5.93609240266102, -3.3481082541252074], [-0.1042924407748533, -0.0586102419144562, 6.786768457672094]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.657100237861453, -0.05566336457093147, 0.10924912541289274], [0.13177831111637037, 6.009205156914076, -3.3982733377180465], [-0.1412136280772774, -0.06622010707013705, 6.87516269693798]], "pbc": [true, true, true], "a... | 0.00158 | 0.00184 | [
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-0.... | 9 | 9 | 0.069973 | 0.007032 | 0.069723 | 0.006952 | mattergen | mattergen_base |
cd-251023-cd515bcfc26142319aa705700aac96c7 | Cs2 N2 O4 | Cs2 N2 O4 | Cm | 8 | -0.000015 | 2026-01-28 19:53:16 | 1,064 | 1.443157 | 1.779976 | 1.503097 | 0.336819 | 0.276879 | 0.059941 | 0.336819 | -45.730845 | 0.00097 | 0.003792 | 0.001098 | -45.790527 | 0.018383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.778848025111106, 0.0012768233321021, 0.1660408630205399], [0.0104484873529589, 6.153629672116572, -0.0243532929045751], [0.0274679811803625, 0.0135681321010553, 7.094501027096428]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.925685475367124,0.0,0.14644081359216216],[0.009676359610563942,6.020150210271505,-0.035460111349051915],[0.0,0.0,7.02685353]],"pbc":[true,true,true],"a":4.927861839999999,"b":6.02026242,"c":7.02685353,"alpha":90.3374813800000... | 0.001953 | 0.003792 | [
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cd-251023-e9ad33e008944c4b9be2692c417abb09 | K4 O4 | K4 O4 | Immm | 71 | -0.000007 | 2026-01-28 16:40:16 | 1,064 | 1.644085 | 1.765335 | 1.594492 | 0.121251 | 0.170844 | 0.049593 | 0.170844 | -32.463113 | 0.003771 | 0.002861 | 0.001881 | -32.76263 | 0.006243 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.056554939679603, -0.002784229187206, -0.0302202132263012], [0.0060406555711495, 5.63116410232381, 0.0034540743203513], [0.0167992725789849, -0.0022344003563437, 6.78730491316588]], "pbc": [true, true, true], "a": 4.05... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.070683525372192,0.0,-0.040172860820275984],[0.010007651692164051,5.800686281470423,0.005315746933495097],[0.0,0.0,6.76676219]],"pbc":[true,true,true],"a":4.07088175,"b":5.800697349999999,"c":6.76676219,"alpha":89.947494260000... | 0.002838 | 0.003771 | [
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-0.0876... | 7 | 7 | 0.079172 | -0.001908 | 0.078755 | -0.025648 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3693586_Tl1Sb2F7 | Tl1 Sb2 F7 | Tl2 Sb4 F14 | C2 | 5 | -0.000958 | 2026-01-28 19:55:24 | 1,064 | 1.76406 | 1.772994 | 1.8145 | 0.008934 | 0.041506 | 0.05044 | 0.05044 | -45.975131 | 0.002806 | 0.002989 | 0.003444 | -46.624466 | 0.037629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.515442175031034, 0.0006404455168794, -1.6791005152688665], [-0.2984339369977621, 4.623099287450203, -0.9845611283181238], [-0.688048046400306, -0.732573778785698, 7.641864966180767]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.51440608225485, -0.0002588489844959107, -1.6796644597111487], [-0.31610684984784254, 4.651508066916187, -1.040565291102767], [-0.6105869243374787, -0.767397743610654, 7.897597175858272]], "pbc": [true, true, true], "a... | 0.00308 | 0.003444 | [
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-0.133... | 9 | 9 | 0.063935 | 0.007063 | 0.06461 | 0.00469 | mattergen | mattergen_base |
cd-251023-5e2183a4fe2a46ef9d7cb066b218de8a | Mo2 Se4 | Mo4 Se8 | C2 | 5 | 0.000069 | 2026-01-29 01:12:39 | 1,064 | 3.534956 | 3.535013 | 2.528053 | 0.000057 | 1.00696 | 1.006903 | 1.00696 | -39.900704 | 0.073594 | 0.073592 | 0.012361 | -39.708855 | 0.021722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.291385890121901, 4.9532943752e-06, 0.0309126924525023], [-1.6456840777772026, 2.850527619455862, -0.0144176869213513], [0.0216218689478014, 0.0105122675186375, 22.155803223223884]], "pbc": [true, true, true], "a": 3.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.326434760263285,0.0,0.02906651467248442],[-1.6631975180403287,2.880850445596156,-0.015099659208422083],[0.0,0.0,23.22352155]],"pbc":[true,true,true],"a":3.32656175,"b":3.3265227000000004,"c":23.22352155,"alpha":90.26007630000... | 0.053182 | 0.073594 | [
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0.210959... | 6 | 6 | 0.906805 | 0.052398 | 0.914188 | 0.064371 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3285843_Li2Ga2F8 | Li2 Ga2 F8 | Li4 Ga4 F16 | C2/c | 15 | -0.000101 | 2026-01-28 20:29:42 | 1,064 | 1.432306 | 1.426604 | 1.435827 | 0.005701 | 0.009223 | 0.003521 | 0.009223 | -57.458876 | 0.000628 | 0.000631 | 0.000662 | -57.939095 | 0.021634 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.367891081101143, 0.0395530649126349, -0.3995499462716118], [-0.1799702518268496, 4.5570843090206505, -1.9761826535329614], [0.1254935664327529, 0.0492875493200028, 6.355039370559218]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.411545690023945, 0.0460285258595852, -0.3878245685499992], [-0.1835284499653813, 4.640310751035686, -2.0118027661526257], [0.1415423927124663, 0.005460225436589086, 6.365250968884566]], "pbc": [true, true, true], "a":... | 0.00064 | 0.000662 | [
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-0.119127... | 9 | 9 | 0.039118 | -0.007711 | 0.042106 | -0.008044 | mattergen | mattergen_base |
mtgn_4210347_Nd2Ge2BOs2 | Nd2 Ge2 B1 Os2 | Nd4 Ge4 B2 Os4 | C2/m | 12 | -0.010629 | 2026-01-28 13:07:52 | 1,064 | 4.000791 | 3.722282 | 3.728429 | 0.278509 | 0.006148 | 0.272362 | 0.278509 | -57.396172 | 2.809507 | 2.120326 | 2.844817 | -52.187813 | 0.019101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9918230089331046, -0.0058769956359678, 1.5106833392138739], [1.610413046273561, 5.504469173448637, 1.7601191514218035], [0.0381991222909397, -0.0438432443037843, 5.905104236120029]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.032086148261402, -0.001785015572473452, 1.529233900795361], [1.6250343127217994, 5.616615599020305, 1.8013170880329328], [0.044540363312946155, -0.020242911431702152, 5.9618512908733825]], "pbc": [true, true, true], "... | 2.59155 | 2.844817 | [
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0.0313518... | 6 | 6 | 0.673905 | 1.026706 | 0.64283 | 1.010444 | mattergen | mattergen_base |
cd-251023-21228793a424458a8a1ff825e6e61ae8 | Rb2 As2 F8 | Rb2 As2 F8 | C2 | 5 | -0.000131 | 2026-01-28 20:22:06 | 1,064 | 1.552096 | 1.566653 | 1.579463 | 0.014557 | 0.01281 | 0.027367 | 0.027367 | -54.698448 | 0.001385 | 0.001277 | 0.001361 | -55.440777 | 0.012891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7438463889806055, 0.0211893694834386, 0.0736479097029137], [-0.0551980987243105, 6.019750398024625, -2.768417319311106], [0.0388396017876436, 0.0806118083653776, 8.189672521321135]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.740586937464823,0.0,0.052343885566715966],[-0.06872151146079154,6.137705625431047,-2.8792356110834],[0.0,0.0,8.33906199]],"pbc":[true,true,true],"a":4.74087591,"b":6.77983412,"c":8.33906199,"alpha":115.13018291,"beta":89.3673... | 0.001341 | 0.001385 | [
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-0.158... | 9 | 9 | 0.055361 | 0.005561 | 0.053342 | 0.004545 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251207-cb20e6802a1c4697a018bcb6a09d0b4d | Ca1 Mo1 N2 | Ca1 Mo1 N2 | P-6m2 | 187 | -0.010518 | 2026-01-28 14:19:42 | 1,064 | 4.383831 | 4.385714 | 3.25292 | 0.001883 | 1.132794 | 1.130911 | 1.132794 | -32.98455 | 0.102844 | 0.103393 | 0.01969 | -32.85067 | 0.001236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9938980185795314, -0.0001064335419968, 9.46636983164e-05], [-1.49655793027228, 2.5930807866341494, -0.000193024723059], [-0.00012761767588, 0.0002394988545811, 5.724727710363477]], "pbc": [true, true, true], "a": 2.99... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.026099705626797,0.0,0.0001626883434249404],[-1.512561387341105,2.6211165279424415,-0.00033751863980198903],[0.0,0.0,5.76953242]],"pbc":[true,true,true],"a":3.02609971,"b":3.02623428,"c":5.76953242,"alpha":90.00639025,"beta":8... | 0.075309 | 0.103393 | [
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cd-251207-1d851244a51849519a2bddface3b3ada | Na1 As8 Ne1 | Na1 As8 Ne1 | P2 | 3 | null | 2026-01-29 03:11:14 | 1,064 | 3.39151 | 4.11431 | 1.367385 | 0.7228 | 2.746925 | 2.024125 | 2.746925 | -38.858136 | 0.225033 | 0.2712 | 1.393572 | -39.564316 | 0.108813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5962699407276646, -0.0003058955995552, -0.0078393173939412], [-0.0004735460502115, 5.871276948737667, -0.0289889352663039], [0.0127301584442197, -0.0150289367754877, 12.090874994244771]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.740385192851851,0.0,-0.011014400783209618],[0.00010628772372801691,5.834324774676509,-0.020218922870766067],[0.0,0.0,11.56071117]],"pbc":[true,true,true],"a":3.74040141,"b":5.8343598100000005,"c":11.56071117,"alpha":90.198558... | 0.629935 | 1.393572 | [
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mtgn_2863278_Rb1As1F6 | Rb1 As1 F6 | Rb3 As3 F18 | R-3m | 166 | -0.00001 | 2026-01-28 18:37:47 | 1,064 | 1.481857 | 1.482835 | 1.481317 | 0.000978 | 0.001518 | 0.00054 | 0.001518 | -35.816293 | 0.000675 | 0.000674 | 0.000675 | -36.385761 | 0.00727 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.053044585273498, 0.0250864695814913, -0.6525543313959686], [-0.7479698897392898, 4.992108567458272, -0.653583774800011], [0.0204906258525262, 0.0207853674236608, 5.093249774961667]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.121647008956825, 0.007608440019093797, -0.67605592664263], [-0.7754529940042243, 5.05498359938476, -0.6751764053226623], [0.006244945938355026, 0.006059905393282504, 5.164215107998619]], "pbc": [true, true, true], "a"... | 0.000675 | 0.000675 | [
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cd-251112-623e23c62a4b4158885d689575b572a7 | Mo9 W1 | Mo9 W1 | P-1 | 2 | 0.000041 | 2026-01-29 06:25:26 | 1,064 | 6.426843 | 6.459939 | 6.73947 | 0.033096 | 0.279532 | 0.312628 | 0.312628 | -111.597604 | 0.83229 | 1.579465 | 0.905242 | -110.621864 | 0.003915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7210301172978855, -0.0069786258097654, -0.0007524919970577], [3.6118582182608012, 6.359759312754302, -2.2021949412672894], [-0.0027800166932097, -0.0008694619212202, 8.801573675160258]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.7468738178991603,0.0,0.00010743129282902296],[3.6620969391379603,6.472087759425327,-2.242209255124244],[0.0,0.0,8.96867886]],"pbc":[true,true,true],"a":2.74687382,"b":7.76700562,"c":8.96867886,"alpha":106.77917775,"beta":89.9... | 1.105666 | 1.579465 | [
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0.48147294781... | 6 | 6 | 0.799763 | 2.189794 | 0.851504 | 2.317625 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3609810_Al1P1O4 | Al1 P1 O4 | Al2 P2 O8 | I-4 | 82 | -0.000018 | 2026-01-28 19:22:28 | 1,064 | 1.526172 | 1.518947 | 1.526205 | 0.007225 | 0.007257 | 0.000033 | 0.007257 | -44.894664 | 0.000688 | 0.000658 | 0.000688 | -44.910706 | 0.015529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.980825735787241, 0.0069580222964571, -0.0180934467983915], [-2.50401681932138, 3.7039195174933752, -2.4831380122859525], [0.0182664481965971, 0.0029144391584155, 4.981106576519045]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.046351276468444, 0.006656706872219391, -0.02630682958066176], [-2.5331941773186992, 3.7172923673319835, -2.509215193699483], [0.010511301895216131, 0.0030410620278335325, 5.041609128090104]], "pbc": [true, true, true]... | 0.000678 | 0.000688 | [
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-0.13425... | 3 | 3 | 0.010796 | -0.007356 | 0.009921 | -0.008971 | mattergen | mattergen_base |
cd-251105-3ecff611cf0c4a35a33ee474815eebc0 | Ge2 S2 | Ge6 S6 | R-3m | 166 | -0.007334 | 2026-01-28 12:49:34 | 1,064 | 4.354081 | 4.489005 | 3.701874 | 0.134924 | 0.78713 | 0.652206 | 0.78713 | -18.235814 | 0.820621 | 0.980696 | 0.743488 | -18.513258 | 0.045008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.561096109317429, 0.0009881799353608, 0.7580222054934969], [1.699226780311935, 3.1297056532971013, 0.7566258200443065], [0.1611969594723162, 0.0971528487090536, 7.923130208737639]], "pbc": [true, true, true], "a": 3.64... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.522891082463223,0.0,0.7487823763066461],[1.6802604290894647,3.096241666909037,0.7468210164364655],[0.0,0.0,8.5793427]],"pbc":[true,true,true],"a":3.60158807,"b":3.6010733400000006,"c":8.5793427,"alpha":78.03064754,"beta":78.0... | 0.848268 | 0.980696 | [
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0.0725033552... | 6 | 6 | 0.830622 | 0.644653 | 0.754008 | 0.634483 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-50ea2124420940aeae23f2687c3f0925 | Na13 Pb3 | Na26 Pb6 | Amm2 | 38 | 0.000857 | 2026-01-29 01:27:54 | 1,064 | 3.65672 | 3.762896 | 3.733276 | 0.106175 | 0.02962 | 0.076555 | 0.106175 | -29.224615 | 3.348 | 4.200236 | 4.192725 | -29.794962 | 0.015803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.591218837409282, -0.001246386085288, 0.0017426421636314], [0.0039200102552729, 9.210996329243699, -1.4826177242244718], [-0.0017746289505986, -0.0578417757144274, 9.321265276767438]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.734532266427133,0.0,0.00284065539952075],[0.005781316074821741,9.349811440265224,-1.4416877540424755],[0.0,0.0,9.42955862]],"pbc":[true,true,true],"a":5.73453297,"b":9.460310299999998,"c":9.42955862,"alpha":98.76564643,"beta"... | 3.913654 | 4.200236 | [
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-0.0... | 6 | 6 | 0.974779 | 3.594671 | 0.908017 | 3.504473 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_719691_Cs1I1O3 | Cs1 I1 O3 | Cs3 I3 O9 | R3m | 160 | -0.000026 | 2026-01-28 17:57:06 | 1,064 | 1.993219 | 1.995751 | 1.991537 | 0.002532 | 0.004213 | 0.001681 | 0.004213 | -22.058453 | 0.004591 | 0.004635 | 0.004594 | -22.079294 | 0.003845 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.762607706102879, 0.0255617475036145, 0.0517878412028217], [-0.0555351885942232, 4.763873691790976, -0.0547336531003436], [-0.0192532283845747, 0.0232135463024696, 4.75997603917914]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.79975124338839, 0.00826360484694896, 0.07270271429032645], [-0.07348745932420428, 4.800435637416384, -0.07495335539408654], [0.0011178103207916796, 0.0039212573350123495, 4.796468796041073]], "pbc": [true, true, true]... | 0.004607 | 0.004635 | [
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-0.10... | 7 | 7 | 0.148003 | -0.039757 | 0.146922 | -0.040828 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
cd-251119-568add0f22914a10b8290216768cdc17 | Na2 Hf1 W1 N4 | Na2 Hf1 W1 N4 | P2 | 3 | 0.004641 | 2026-01-29 02:27:38 | 1,064 | 3.093401 | 3.420468 | 2.787009 | 0.327067 | 0.633458 | 0.306391 | 0.633458 | -65.456273 | 0.025053 | 0.037422 | 0.022838 | -65.095795 | 0.017805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1685551963038, 0.0002327704205632, 0.0002654618336502], [0.000504842137044, 5.184132713584377, -1.6326457162533277], [0.0010791489075384, -0.0315171955189202, 5.8381367946300795]], "pbc": [true, true, true], "a": 3.16... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2550091134880956,0.0,-0.0003278609422581573],[0.0004435961242969298,5.234004795513128,-1.6416336416550885],[0.0,0.0,5.97108471]],"pbc":[true,true,true],"a":3.2550091299999995,"b":5.48541406,"c":5.97108471,"alpha":107.41391372... | 0.028438 | 0.037422 | [
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0.0457530... | 6 | 6 | 0.561707 | 0.449464 | 0.612945 | 0.376549 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-aac7b4d3e711485ebd27d09f4ae339ca | Cs2 Rb2 | Cs1 Rb1 | P-6m2 | 187 | 0.000068 | 2026-01-29 09:22:22 | 1,064 | 1.565715 | 1.469551 | 1.291347 | 0.096164 | 0.178204 | 0.274368 | 0.274368 | -3.565587 | 0.562906 | 0.687081 | 0.87583 | -3.554754 | 0.00903 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.016734218134153, -0.0448004385636923, -1.3688792993582333], [-1.1467644934705434, 8.02386369183744, -4.167865165438807], [0.1019504467701685, 0.0414672850724189, 10.10974765188556]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.222680688274173,0.0,-1.424093721607281],[-1.0833783912371227,8.087698909409752,-4.19624884567109],[0.0,0.0,10.12341889]],"pbc":[true,true,true],"a":5.41335723,"b":9.175679089999997,"c":10.12341889,"alpha":117.21449832999998,"... | 0.708605 | 0.87583 | [
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cd-251023-e7cad65ed06947ca87ed6003cd568bb3 | Cs1 Rb2 | Cs1 Rb2 | P6/mmm | 191 | 0.000095 | 2026-01-29 12:20:30 | 1,064 | 1.110793 | 1.444896 | 1.445752 | 0.334102 | 0.000856 | 0.334958 | 0.334958 | -2.711397 | 1.010674 | 0.732683 | 0.732733 | -2.713323 | 0.012736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.013768391118473, 0.0266596600538528, 0.0069508018622702], [-0.0297228015613411, 7.056381932497341, -4.244458798382816], [-0.0117425824063226, 0.1451831777666134, 8.23457662003527]], "pbc": [true, true, true], "a": 5.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.4133028521263284,0.0,0.014751005310325981],[-0.07782840947848178,7.2445152027920106,-4.524598182787812],[0.0,0.0,8.52955142]],"pbc":[true,true,true],"a":5.41332295,"b":8.54172386,"c":8.52955142,"alpha":121.9855594,"beta":89.8... | 0.825363 | 1.010674 | [
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-0.2177... | 6 | 6 | 0.455077 | 1.474324 | 0.4387 | 1.440382 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_2882342_K1Cd1As1 | K1 Cd1 As1 | K1 Cd1 As1 | P-6m2 | 187 | 0.004055 | 2026-01-29 22:55:02 | 1,064 | 1.625499 | 1.636291 | 2.400691 | 0.010791 | 0.7644 | 0.775191 | 0.775191 | -7.67124 | 1.200062 | 1.189642 | 0.017787 | -7.900918 | 0.000139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.548462479717344, 0.001359056937521, 0.0006277956590172], [-2.2744126594657352, 3.939296491298534, -0.000353028958158], [-0.0003312159975117, -0.0005713571184255, 5.237327632386009]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.591780419887692, 0.0015361902632559804, 0.0005107259227255807], [-2.2959313377231676, 3.977331456376501, -3.0849217774873644e-05], [-0.00045746948916344923, -0.00022536509375770475, 5.13923148634629]], "pbc": [true, t... | 0.802497 | 1.200062 | [
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mtgn_6032810_ | Rb1 Bi2 | Rb1 Bi2 | P6/mmm | 191 | 0.008305 | 2026-01-30 10:24:22 | 1,064 | 2.298779 | 3.49799 | 3.497932 | 1.199211 | 0.000059 | 1.199153 | 1.199211 | -9.440696 | 0.022055 | 0.183405 | 0.18338 | -9.417728 | 0.000159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.495531614416973, 0.0021909367629671, 0.0016395103719801], [-0.0010710059254496, 4.62458844779924, -2.658185617288159], [-0.0012981838294876, -0.0104764518381168, 5.334097995807831]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.407013170734375, 0.0015165431308216588, 0.0018800935471203822], [-0.001746867033592549, 4.697304184047873, -2.6983861678171586], [-0.0010709319405564051, -0.008743133628315717, 5.418068690243242]], "pbc": [true, true,... | 0.129613 | 0.183405 | [
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mtgn_577623_Te2I2 | Te2 I2 | Te2 I2 | P1 | 1 | 0.007263 | 2026-01-30 11:23:38 | 1,064 | 4.147068 | 3.278846 | 3.936191 | 0.868222 | 0.657345 | 0.210877 | 0.868222 | -9.49469 | 0.20969 | 0.152416 | 0.187084 | -9.477091 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.237343054734477, 0.0325344827324509, 0.0018234671702808], [-2.063132139523466, 5.644174978988974, -1.2875089150188357], [-0.0180643256011563, -0.9295401762632411, 7.631819960984137]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.368008149815308, 0.015607943448811529, 0.0021087483807781687], [-2.1500881527152345, 5.472484042213253, -1.0079445596653709], [-0.01874651029467289, -0.2769477241182255, 8.389756521257446]], "pbc": [true, true, true],... | 0.183064 | 0.20969 | [
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0.10714360665... | 1 | 1 | 0.551619 | 0.60096 | 1.025259 | 0.773331 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_795575_Zn2Te2 | Zn2 Te2 | Zn4 Te4 | F-43m | 216 | 0.000002 | 2026-01-30 18:17:06 | 1,064 | 3.51314 | 3.516668 | 3.440519 | 0.003528 | 0.076149 | 0.072621 | 0.076149 | -10.352231 | 0.490459 | 0.48472 | 0.504154 | -10.684352 | 0.000098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3213437620218516, 3.37243768402e-05, -0.0001436976422196], [-0.0004122527941261, 4.322482444343376, 0.0007512845700395], [-0.002970277879253, -0.0019127080682204, 6.1069253328411826]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.370716965699364, 3.187251356842951e-05, 0.0010294758023961608], [-0.00041895933679916397, 4.370585911366341, 0.001300549596429666], [-0.00134433342785799, -0.0011696247276564687, 6.1751707847471184]], "pbc": [true, tr... | 0.493111 | 0.504154 | [
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0.04886... | 1 | 1 | 0.013831 | 0.112804 | 0.027127 | 0.141139 | mattergen | mattergen_base |
mtgn_4078570_TlCuTe | Tl1 Cu1 Te1 | Tl1 Cu1 Te1 | P-6m2 | 187 | 0.008257 | 2026-01-30 15:05:18 | 1,064 | 4.007839 | 4.013967 | 3.53978 | 0.006128 | 0.474187 | 0.468059 | 0.474187 | -9.612164 | 0.308009 | 0.312297 | 0.212697 | -10.063484 | 0.000225 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4069010907718456, 0.000109519664641, -0.0007873546117393], [-2.202543091134153, 3.817409614767635, 0.0014995840661568], [0.0006973795286113, 0.0009449031961373, 5.206082670749639]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4245225445936605, 0.0007309502183556629, -0.001129298703910427], [-2.2108125207892995, 3.8331138331867063, 0.0008850892737541495], [0.0002607161569018934, -8.504136402646231e-05, 5.007126690178503]], "pbc": [true, tru... | 0.277668 | 0.312297 | [
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-0.00775... | 1 | 1 | 0.406965 | 0.478277 | 0.424995 | 0.470816 | mattergen | mattergen_base |
mtgn_3274237_K1Ba1As1 | K1 Ba1 As1 | K4 Ba4 As4 | F-43m | 216 | 0.001165 | 2026-01-30 14:38:45 | 1,064 | 2.907784 | 2.90863 | 2.908596 | 0.000846 | 0.000034 | 0.000812 | 0.000846 | -9.922878 | 0.049075 | 0.049267 | 0.049302 | -9.946886 | 0.000101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.776876999842117, 6.79152275718e-05, 2.751831104329519], [1.5908756437701683, 4.4995400161747945, 2.7530018875154134], [0.0020274184652834, 0.0003529856636099, 5.5103280372332275]], "pbc": [true, true, true], "a": 5.51... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.81203908723849, -0.0001216313688581272, 2.770595484813869], [1.6021649631127641, 4.5321241572113085, 2.7721942202374747], [0.0009867044444999355, 0.00012173218361461313, 5.549734678525879]], "pbc": [true, true, true],... | 0.049215 | 0.049302 | [
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0.017553999... | 1 | 1 | 0.153466 | 1.238753 | 0.14543 | 1.209404 | mattergen | mattergen_base |
mtgn_582653_Hg2Te2 | Hg2 Te2 | Hg4 Te4 | F-43m | 216 | 0.000005 | 2026-01-29 21:20:52 | 1,064 | 4.534063 | 4.525675 | 4.305507 | 0.008389 | 0.220168 | 0.228557 | 0.228557 | -7.260581 | 0.603267 | 0.608219 | 0.558111 | -7.513116 | 0.000131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.628741530548417, 0.0023922433690295, -0.0004662657433596], [-0.0080729309743806, 4.625696259774674, 0.0010463850498518], [0.0026694358702836, -0.0016957631124314, 6.561713866526523]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.709172601565198, 0.001796449287732316, -0.00023793384858083693], [-0.00884840326848498, 4.7038612743577914, 0.0014231414788506641], [0.0030532738964962136, -0.0012198403759949197, 6.689605913106008]], "pbc": [true, tr... | 0.589865 | 0.608219 | [
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0.064539... | 1 | 1 | 0.530367 | 0.928449 | 0.542169 | 1.155771 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_6050489_ | K1 Cu1 Te1 | K1 Cu1 Te1 | P-6m2 | 187 | 0.000005 | 2026-01-30 15:22:42 | 1,064 | 3.195885 | 3.195749 | 2.250194 | 0.000136 | 0.945555 | 0.945691 | 0.945691 | -9.695357 | 1.064134 | 1.064993 | 0.008533 | -10.113268 | 0.000306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442833538858598, 0.0014623211624402, -0.0067862068569129], [-2.221990487936612, 3.8467861036737463, -0.0044079001664743], [0.0064711794435039, 0.0082034551396621, 5.122196137335834]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.476706774766879, 0.002100790077864076, -0.009244937599928206], [-2.2383880007591017, 3.876221349031872, -0.005781005755655794], [0.003642531104238369, 0.004743869579186905, 5.100130397745285]], "pbc": [true, true, tru... | 0.712553 | 1.064993 | [
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cd-251023-229c287eb3904fb1a4e660b17c66071a | Rb3 As1 | Rb3 As1 | P-3m1 | 164 | 0.009837 | 2026-01-30 03:13:15 | 1,064 | 2.330412 | 2.330461 | 1.644833 | 0.00005 | 0.685628 | 0.685578 | 0.685628 | -8.395695 | 0.842448 | 0.842644 | 1.652082 | -8.450686 | 0.063795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.161279991694565, -0.002814538794881, 0.0037258622740706], [-3.077107590106153, 5.337496587788339, -0.0010270139412413], [-0.0013379641116644, -0.0028779373648852, 6.869023544735119]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.983524058234129,0.0,0.005074474391845818],[-2.9859683433034365,5.179277245308579,0.0005672692069500879],[0.0,0.0,6.97574171]],"pbc":[true,true,true],"a":5.983526210000001,"b":5.97837102,"c":6.97574171,"alpha":89.9945633800000... | 1.112392 | 1.652082 | [
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-0.07... | 1 | 1 | 0.386907 | 0.944163 | 0.383957 | 0.94032 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6205486_ | K1 Na1 Li1 Sb1 | K3 Na3 Li3 Sb3 | R3m | 160 | 0.001142 | 2026-01-30 17:32:06 | 1,064 | 2.972819 | 2.979962 | 3.364271 | 0.007143 | 0.384309 | 0.391452 | 0.391452 | -10.237692 | 0.326424 | 0.373461 | 0.348456 | -10.455851 | 0.034129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.612091198886848, 0.0008403676230944, 1.8702654841164787], [1.9276142901433946, 4.1905078947690395, 1.8697094624020865], [0.0212164455316314, 0.01376770357995, 6.574247141089487]], "pbc": [true, true, true], "a": 4.976... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.547159666829008, 0.0003336226954471653, 1.8429868153786593], [1.8999059403638514, 4.131359628896154, 1.8427360863077213], [-0.22541232060015218, -0.14382894135665591, 7.086177436994076]], "pbc": [true, true, true], "a... | 0.349447 | 0.373461 | [
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-0.040... | 1 | 1 | 0.546658 | 0.581121 | 0.480434 | 0.501133 | mattergen | mattergen_base |
mtgn_773446_Na1Sb1 | Na1 Sb1 | Na1 Sb1 | P4/mmm | 123 | 0.003693 | 2026-01-29 19:44:13 | 1,064 | 0.723713 | 0.722859 | 2.902648 | 0.000854 | 2.179788 | 2.178934 | 2.179788 | -6.093639 | 7.019078 | 7.009595 | 0.025752 | -6.031936 | 0.000285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2484892090108746, -1.2757570988e-05, -0.0007823606126727], [0.0008036838959225, 3.2497813067638766, -0.0002291506217615], [0.0008216685141774, -6.14058347566e-05, 4.708014201294885]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.291205008013938, -0.00015457521532230795, -0.0009476044439070607], [0.000672626495502545, 3.2916418675674572, -0.00013478463058276086], [0.0006226887771959947, 8.566057408085984e-05, 4.832019307448491]], "pbc": [true,... | 4.684809 | 7.019078 | [
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0.012442662... | 1 | 1 | 0.403805 | 1.783824 | 0.275341 | 1.848518 | mattergen | mattergen_base |
cd-251023-4209fa2d0cc5484195720cb81fa5f989 | Bi1 I3 | Bi2 I6 | Amm2 | 38 | 0.00773 | 2026-01-30 16:22:25 | 1,064 | 2.89093 | 3.058924 | 2.80775 | 0.167994 | 0.251174 | 0.083179 | 0.251174 | -10.069857 | 0.034262 | 0.060119 | 0.035509 | -10.201437 | 0.033831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3625917019658385, 0.006213958195311, 0.0107533977683203], [-0.0121831435391762, 5.751530127596107, -2.545164094555115], [-0.0012873251170313, -0.019133351177659, 7.683010464401089]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.433611754802443,0.0,0.01229766399042498],[-0.021253293126078047,6.106610449298174,-2.687698001072603],[0.0,0.0,8.15800612]],"pbc":[true,true,true],"a":4.43362881,"b":6.671946000000001,"c":8.15800612,"alpha":113.75557155,"beta... | 0.043297 | 0.060119 | [
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0.06438545698... | 1 | 1 | 0.18722 | -0.072612 | 0.166738 | -0.056201 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_5573973_Rb2Se | Rb2 Se1 | Rb8 Se4 | Fm-3m | 225 | 0.000001 | 2026-01-30 03:32:19 | 1,064 | 1.999799 | 1.999824 | 1.999774 | 0.000025 | 0.00005 | 0.000025 | 0.00005 | -8.557492 | 0.009876 | 0.009876 | 0.009876 | -8.575706 | 0.000078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.930939839705906, 0.0007257799426129, 2.8448109305285723], [1.6430454528527936, 4.65109158825002, 2.843242398928491], [-5.39038648751e-05, 0.0011434533281026, 5.693428463757847]], "pbc": [true, true, true], "a": 5.6927... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985622715940427, 0.00028645545122138975, 2.876437209009205], [1.6611866288631572, 4.702546728532045, 2.874258129104135], [-6.441693783545823e-05, 0.00042305997394259307, 5.75674055501541]], "pbc": [true, true, true], ... | 0.009876 | 0.009876 | [
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mtgn_5575432_Na2TlSb | Na2 Tl1 Sb1 | Na8 Tl4 Sb4 | Fm-3m | 225 | 0.000001 | 2026-01-30 17:07:28 | 1,064 | 8.611877 | 8.612788 | 8.610734 | 0.000911 | 0.002054 | 0.001143 | 0.002054 | -10.308057 | 2.583531 | 2.583896 | 2.584791 | -10.372643 | 0.000149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.600870061596162, -0.0003118138059963, 2.655719412576576], [1.5340356507880308, 4.337360068263195, 2.656726759979618], [0.0006160416640936, -0.0003992472950603, 5.312575543432064]], "pbc": [true, true, true], "a": 5.31... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.669153732576678, 7.929579997704555e-05, 2.6952215189363566], [1.5567537051817004, 4.402344938065772, 2.6969756113180736], [0.00027149615849178315, 0.0002408414535684089, 5.392209391836782]], "pbc": [true, true, true],... | 2.584073 | 2.584791 | [
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-0.023... | 1 | 1 | 0.453219 | 1.050074 | 0.396156 | 0.986835 | mattergen | space_group |
mtgn_6069475_ | Na1 Cd1 Sn1 | Na1 Cd1 Sn1 | P-6m2 | 187 | 0.002546 | 2026-01-29 20:11:11 | 1,064 | 2.245928 | 6.989849 | 6.976861 | 4.743921 | 0.012988 | 4.730933 | 4.743921 | -6.341951 | 0.078698 | 1.096032 | 1.093429 | -6.691973 | 0.000148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.477842889165251, 0.0003972339380042, 0.0002151200219299], [-0.0013278908053807, 4.330912582205706, -2.4995225177066605], [-0.0001867794340542, -0.0007881111300387, 4.997557037592868]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5280945799914125, 0.00033005948998365863, 0.00026390269133388033], [-0.0014713116940617728, 4.406956816729656, -2.543647359663309], [-0.00012510854400994822, -0.0004607693086780965, 5.0863715557107465]], "pbc": [true,... | 0.756053 | 1.096032 | [
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-0.0137... | 1 | 1 | 2.122316 | 1.906355 | 1.896915 | 1.852266 | mattergen | mattergen_base |
mtgn_4060739_ZnHgI4 | Zn1 Hg1 I4 | Zn2 Hg2 I8 | I-4 | 82 | 0.000773 | 2026-01-30 17:46:04 | 1,064 | 2.528119 | 2.522199 | 2.505571 | 0.005921 | 0.016627 | 0.022548 | 0.022548 | -10.035198 | 0.022072 | 0.022044 | 0.022091 | -10.42744 | 0.034107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.659858742121342, -0.0070790327918739, -2.7241289306316827], [-1.3095600566040322, 5.4966880430539655, -2.737084955142369], [0.094592442645518, 0.1358009627899527, 7.436108051741172]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.986526422216276, -0.0049244637135297175, -2.8833488457060117], [-1.3822711295043844, 5.811741592344661, -2.8962541970563653], [-0.036941963003220404, -0.029341356542877825, 7.586468401864368]], "pbc": [true, true, tru... | 0.022069 | 0.022091 | [
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0.071372539... | 1 | 1 | 0.063549 | 0.054939 | 0.070096 | 0.061973 | mattergen | mattergen_base |
mtgn_4085873_NaLiCdSn | Na1 Li1 Cd1 Sn1 | Na4 Li4 Cd4 Sn4 | F-43m | 216 | 0.004812 | 2026-01-30 08:00:45 | 1,064 | 4.748193 | 4.748815 | 4.749224 | 0.000622 | 0.000408 | 0.00103 | 0.00103 | -8.759213 | 5.349677 | 5.350808 | 5.356718 | -9.092979 | 0.00012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.264292087744317, -0.0001807505289096, 2.4631278927963085], [1.4221845481853328, 4.020393211549419, 2.463041658665211], [-0.0005028528786822, -0.0003255181898543, 4.924189474149558]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338054180145264, 0.0, 2.505980014801025], [1.4469726720916465, 4.090728789338797, 2.5058674812316903], [0.0, 0.0, 5.00897216796875]], "pbc": [true, true, true], "a": 5.009855277795751, "b": 5.010704917993052, "c": 5.0... | 5.352401 | 5.356718 | [
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-0.009835... | 1 | 1 | 1.076637 | 1.306301 | 0.967072 | 1.230964 | mattergen | mattergen_base |
cd-251023-f7e5a44d99fc4033b8f7f4c14476d320 | Cs1 Hg1 Sb1 | Cs1 Hg1 Sb1 | P-6m2 | 187 | 0.000026 | 2026-01-29 19:56:01 | 1,064 | 6.331739 | 6.430778 | 2.452017 | 0.099039 | 3.978761 | 3.879722 | 3.978761 | -6.334713 | 2.83708 | 2.978994 | 0.022063 | -6.446688 | 0.001069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9109980829344435, 0.0017167422592906, -0.0019249042441871], [-2.462068880934309, 4.24817198821114, -0.0017747300273382], [-0.0025062225320611, -0.0017902962322883, 6.0207000359385034]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.926656118788294,0.0,0.0001092671801871954],[-2.4714079030269493,4.258423987763639,-0.0015542151609584888],[0.0,0.0,6.07286883]],"pbc":[true,true,true],"a":4.9266561200000005,"b":4.92362004,"c":6.07286883,"alpha":90.01808628,"... | 1.946046 | 2.978994 | [
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-0.0648... | 1 | 1 | 4.212109 | 1.342834 | 4.183219 | 1.338481 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251116-c2f34a87cbc9420e8ec4bae40c033657 | Cs1 Hg2 Te2 | Cs2 Hg4 Te4 | C2/m | 12 | 0.0073 | 2026-01-30 14:33:37 | 1,064 | 3.042113 | 2.998328 | 3.623183 | 0.043785 | 0.624855 | 0.58107 | 0.624855 | -9.161838 | 0.171904 | 0.182952 | 0.785594 | -9.912054 | 0.069968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.980722669440365, 0.1046899404099427, -0.9973476344669576], [0.473479898007258, 4.942618288975477, 0.98909601743796], [-0.451277964925221, 0.4484214132426356, 8.150635561494852]], "pbc": [true, true, true], "a": 5.0806... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.855642973248908,0.0,-0.8248019060372499],[0.3653307746970237,4.837017414715919,0.8448598814964964],[0.0,0.0,8.90855123]],"pbc":[true,true,true],"a":4.92519714,"b":4.923818869999999,"c":8.90855123,"alpha":80.11993706,"beta":99... | 0.38015 | 0.785594 | [
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0.00... | 1 | 1 | 0.769561 | 0.360301 | 0.898663 | 0.452333 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_613072_Cd2Te2 | Cd2 Te2 | Cd4 Te4 | F-43m | 216 | 0.000001 | 2026-01-30 14:12:45 | 1,064 | 2.891637 | 2.904617 | 2.823053 | 0.012979 | 0.081564 | 0.068584 | 0.081564 | -9.593081 | 0.140595 | 0.142824 | 0.135013 | -9.915915 | 0.000098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4209093089321705, 0.0031566784391, 1.3387657954923746], [2.005471911031724, 3.9412048740624974, 1.3405479137229386], [-0.005509926691265, -0.0028781720077031, 8.003881375340358]], "pbc": [true, true, true], "a": 4.619... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.481364251371733, 0.003085765775565054, 1.3566682294046934], [2.032593024256498, 3.9956696135563847, 1.3591383659534821], [-0.0072680388723590375, -0.002602257122088423, 8.116468179029638]], "pbc": [true, true, true], ... | 0.139478 | 0.142824 | [
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0.006620616762... | 1 | 1 | 0.102966 | 0.271013 | 0.128237 | 0.29815 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-204a6851b0da42fe86e8fa800e043b4c | Te2 Br1 | Te4 Br2 | C2/m | 12 | 0.006944 | 2026-01-30 00:30:05 | 1,064 | 4.166765 | 5.232795 | 3.976945 | 1.06603 | 1.25585 | 0.18982 | 1.25585 | -8.236997 | 0.513156 | 0.471641 | 0.393179 | -8.25747 | 0.030342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.772922479252492, -0.230985282144861, 0.4296008022984036], [-2.922745170941573, 3.842678088737255, -0.4528832492319699], [-0.2001796318720809, 0.070229638593004, 5.655452541041166]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.50705015533817,0.0,0.6466034960061308],[-2.5855267168043974,3.697266156502713,-0.6484279432128178],[0.0,0.0,6.24629163]],"pbc":[true,true,true],"a":4.553196369999999,"b":4.55798028,"c":6.24629163,"alpha":98.17876667000002,"be... | 0.459325 | 0.513156 | [
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0.0899361340200... | 1 | 6 | 1.10929 | 0.89705 | 1.194479 | 0.977371 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4148017_MgSn2 | Mg1 Sn2 | Mg2 Sn4 | Cmmm | 65 | 0.008459 | 2026-01-30 12:33:25 | 1,064 | 1.034043 | 1.760424 | 4.026033 | 0.726381 | 2.265609 | 2.99199 | 2.99199 | -9.328101 | 4.858698 | 6.797028 | 4.683358 | -9.724957 | 0.005046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2628625120081507, 0.0024445161395787, -0.0033444556688327], [-0.0031240618789489, 3.2684412945911805, -0.7646095342358918], [0.0089225367155983, -0.029933031347231, 7.102632495634414]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2598658084097796, 0.0017754400978174242, -0.00528918172491279], [-0.003423224316396861, 3.3350673179417307, -0.7915058629949697], [0.004775128966952754, -0.09282288287247216, 7.084639899103196]], "pbc": [true, true, t... | 5.446361 | 6.797028 | [
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0.08770... | 1 | 1 | 0.338074 | 3.8662 | 0.3199 | 3.925074 | mattergen | mattergen_base |
mtgn_4154431_RbF | Rb1 F1 | Rb4 F4 | Fm-3m | 225 | 0 | 2026-01-30 00:23:12 | 1,064 | 1.492749 | 1.492749 | 1.492749 | 0 | 0 | 0 | 0 | -8.066005 | 0.000636 | 0.000636 | 0.000636 | -8.171019 | 0.00002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.490327512265749, 4.70630944909e-05, 2.0150840235559526], [1.1630864186850585, 3.2912707581738085, 2.0162613905246145], [0.0002054908586303, -0.0008383538659388, 4.030077363145372]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.527652112004583, -9.411155350716638e-05, 2.0364698193107635], [1.1752682880239869, 3.3264725375676245, 2.0378714382539247], [0.0002163655698287965, -0.000581942193915363, 4.072833025703676]], "pbc": [true, true, true]... | 0.000636 | 0.000636 | [
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mtgn_3656790_Rb1Cd3Sb1 | Rb1 Cd3 Sb1 | Rb2 Cd6 Sb2 | I4mm | 107 | 0.009478 | 2026-01-30 05:26:34 | 1,064 | 3.967262 | 4.014317 | 4.041556 | 0.047056 | 0.027238 | 0.074294 | 0.074294 | -8.238167 | 0.594781 | 0.625175 | 0.966422 | -8.735554 | 0.013138 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.574324654801996, 0.0037686696780231, -1.6381043984279973], [-0.583220643609303, 4.537757557845428, -1.6391130647388739], [0.0007640649959231, 0.001232587515133, 7.212773787866944]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.779258225244579, 0.00022076155720667995, -1.7108197624701913], [-0.6135487433184933, 4.7440079128493515, -1.7132991949613212], [-0.1473626356800494, -0.16967789090653265, 7.119345445491513]], "pbc": [true, true, true]... | 0.728793 | 0.966422 | [
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-0.083... | 1 | 1 | 1.767151 | 1.281958 | 1.681816 | 1.209781 | mattergen | mattergen_base |
mtgn_5860799_NaF | Na1 F1 | Na4 F4 | Fm-3m | 225 | 0.000001 | 2026-01-30 04:24:52 | 1,064 | 1.349444 | 1.349481 | 1.349444 | 0.000037 | 0.000037 | 0 | 0.000037 | -8.660703 | 0.000445 | 0.000445 | 0.000445 | -8.64554 | 0.000057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7891702350552476, 0.0003705954740136, 1.609570851951906], [0.9292840785102361, 2.6302204098219355, 1.6104028704599684], [0.0001116506558584, -0.0002156839347391, 3.2203113475386003]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.876794576644897, 0.0, 1.6600914001464846], [0.9579745040334238, 2.7141241676242553, 1.6611979007720945], [0.0, 0.0, 3.3215887546539307]], "pbc": [true, true, true], "a": 3.3214229620832407, "b": 3.3232158541373376, "c... | 0.000445 | 0.000445 | [
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-0.12243759... | 0 | 0 | 0.20962 | 0.022877 | 0.201122 | 0.057176 | mattergen | chemical_system |
mtgn_5580598_KF | K1 F1 | K4 F4 | Fm-3m | 225 | 0.000005 | 2026-01-30 01:34:17 | 1,064 | 1.447032 | 1.447032 | 1.447032 | 0 | 0 | 0 | 0 | -8.29665 | 0.000518 | 0.000518 | 0.000518 | -8.432569 | 0.000222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2961490481709053, 0.0005156575266429, 1.8999481653456114], [1.0997343851360062, 3.1087525670370506, 1.8983422074540508], [0.000720530666522, 0.0013665818767307, 3.806455442609545]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.319869041442871, 0.0, 1.9133225679397585], [1.10756541535531, 3.1310758395292932, 1.9109994173049925], [0.0, 0.0, 3.8345093727111816]], "pbc": [true, true, true], "a": 3.831753345574112, "b": 3.8317431849114407, "c": ... | 0.000518 | 0.000518 | [
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... | 8 | 8 | 0.001963 | -0.001783 | -0.002928 | -0.004836 | mattergen | space_group |
cd-251023-285b4805467a4099bdf81cf7c54a24e9 | K1 Na2 As1 | K3 Na6 As3 | R3m | 160 | 0.004582 | 2026-01-30 14:34:08 | 1,064 | 2.505847 | 2.927149 | 3.591896 | 0.421302 | 0.664747 | 1.086049 | 1.086049 | -9.778984 | 0.648743 | 0.602993 | 0.666946 | -9.946177 | 0.029218 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.023603304385509, -0.0050144047040586, -0.006982213103235], [-2.5078300422767317, 3.9204336059117684, -1.8885235367895714], [0.0044109435117756, -0.113360951152311, 6.433374351595373]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.000699149090934,0.0,-0.010617201975313717],[-2.491119107968084,3.8993128021594976,-1.8775724744451177],[0.0,0.0,6.63563437]],"pbc":[true,true,true],"a":5.000710420000001,"b":4.993555159999999,"c":6.63563437,"alpha":112.086079... | 0.639561 | 0.666946 | [
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-0.01610... | 1 | 1 | 0.451191 | 0.953492 | 0.385237 | 0.924114 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
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