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values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3322218_Li1Co2Se4 | Li1 Co2 Se4 | Li2 Co4 Se8 | C2/m | 12 | 0.004499 | 2025-10-27 14:15:03 | 1,064 | 4.334964 | 4.469524 | 3.374459 | 0.13456 | 1.095065 | 0.960505 | 1.095065 | -34.616122 | 4.723845 | 5.224102 | 2.476101 | -33.345379 | 0.126743 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4045718206324787, 0.0123845230618152, -0.9282714525893435], [-0.2970251423051644, 5.995738408698242, -1.0095661957707427], [-0.0160767173421543, -0.0417883651866826, 6.664676473490397]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4045718206324787, 0.012384523061815247, -0.9282714525893435], [-0.2970251423051644, 5.995738408698242, -1.0095661957707427], [-0.016076717342154254, -0.04178836518668255, 6.664676473490397]], "pbc": [true, true, true]... | 4.141349 | 5.224102 | [
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0.09557302... | 6 | 6 | 1.090713 | 0.288245 | 3.232957 | 2.494693 | mattergen | mattergen_base |
mtgn_1030491_Te6Mo3 | Te6 Mo3 | Te6 Mo3 | Pm | 6 | 0.014943 | 2025-10-27 14:17:41 | 1,064 | 4.290838 | 5.62669 | 5.961666 | 1.335852 | 0.334976 | 1.670828 | 1.670828 | -25.574555 | 5.358674 | 6.387726 | 6.545201 | -52.649143 | 0.206827 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4643920165279782, -0.0075324627223418, 0.0033221373046844], [0.0172826627008172, 7.669121625925714, -1.6846937621900506], [-0.0091722434578941, -0.0002751573014926, 9.712324155889982]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4643920165279782, -0.007532462722341778, 0.003322137304684358], [0.01728266270081718, 7.669121625925714, -1.6846937621900506], [-0.009172243457894058, -0.00027515730149264747, 9.712324155889982]], "pbc": [true, true, ... | 6.0972 | 6.545201 | [
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0.13149004... | 6 | 6 | 1.950366 | 0.523212 | 2.116152 | 2.375808 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_615899_Ti7W1S2 | Ti7 W1 S2 | Ti7 W1 S2 | Pm | 6 | null | 2025-10-27 14:17:11 | 1,064 | 3.55928 | 4.22648 | 3.374549 | 0.6672 | 0.851931 | 0.184731 | 0.851931 | -76.167744 | 3.732342 | 3.192669 | 4.278794 | -81.887856 | 0.216375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3284040255250917, -0.0001248448937436, 0.0007086787991192], [0.0004184883862106, 6.760495494957514, -1.054041868933441], [-0.0014819137061304, -0.0582754252044608, 6.953554005003055]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3284040255250917, -0.00012484489374364798, 0.0007086787991192056], [0.00041848838621056067, 6.760495494957514, -1.054041868933441], [-0.00148191370613045, -0.058275425204460836, 6.953554005003055]], "pbc": [true, true... | 3.734602 | 4.278794 | [
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0.006694... | 6 | 6 | 0.293021 | 1.672954 | 0.355718 | 1.448856 | mattergen | chemical_system_energy_above_hull |
mtgn_564487_Te1S3 | Te1 S3 | Te1 S3 | Pm | 6 | 0.037543 | 2025-10-27 14:42:48 | 1,064 | 1.272192 | 1.78312 | 1.191055 | 0.510929 | 0.592065 | 0.081137 | 0.592065 | -14.027193 | 1.619096 | 0.794366 | 3.027988 | -14.706003 | 0.076368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5381396548783317, -0.3848994894999865, 2.3343716464690996], [1.26906761237664, 3.278741725618327, 2.305050320402976], [0.9472862871964551, 0.5267343495047027, 10.637956731064152]], "pbc": [true, true, true], "a": 4.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5381396548783317, -0.3848994894999865, 2.3343716464690996], [1.26906761237664, 3.278741725618327, 2.305050320402976], [0.9472862871964551, 0.5267343495047027, 10.637956731064152]], "pbc": [true, true, true], "a": 4.25... | 1.813817 | 3.027988 | [
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-0.0325... | 6 | 6 | 0.691816 | 0.314733 | 0.693316 | 0.238337 | mattergen | chemical_system_energy_above_hull |
mtgn_3274763_Hf1Se2N2 | Hf1 Se2 N2 | Hf1 Se2 N2 | P1 | 1 | 0.004365 | 2025-10-27 14:48:48 | 1,064 | 2.054284 | 2.839915 | 3.153085 | 0.785631 | 0.31317 | 1.098801 | 1.098801 | -26.490983 | 3.06664 | 0.627149 | 1.012643 | -37.58263 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7181680330619886, 0.0032454818876144, 0.6544846603335484], [1.799036261060464, 3.254120746918841, 0.6531633526447902], [-0.1156615433899826, -0.0677847657388817, 11.616924978225846]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7181680330619886, 0.003245481887614367, 0.6544846603335484], [1.799036261060464, 3.254120746918841, 0.6531633526447902], [-0.11566154338998257, -0.06778476573888173, 11.616924978225846]], "pbc": [true, true, true], "a... | 1.568811 | 3.06664 | [
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-0.0842375... | 6 | 6 | 0.348334 | -0.027543 | 0.740964 | 1.521605 | mattergen | mattergen_base |
mtgn_3645776_Ag1S8 | Ag1 S8 | Ag1 S8 | P-1 | 2 | 0.013273 | 2025-10-27 14:52:35 | 1,064 | 2.271052 | 2.511031 | 2.959703 | 0.239979 | 0.448672 | 0.688651 | 0.688651 | -34.534688 | 0.943704 | 0.093687 | 0.368432 | -34.49295 | 0.074776 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.281919272554947, 0.049509887844423, 1.641378993824832], [0.1274034365133726, 5.564984487397551, -3.2284163296177932], [0.0132227144726182, -0.1261465529584208, 8.085023447436408]], "pbc": [true, true, true], "a": 7.46... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.281919272554947, 0.04950988784442305, 1.641378993824832], [0.12740343651337258, 5.564984487397551, -3.2284163296177932], [0.013222714472618247, -0.12614655295842075, 8.085023447436408]], "pbc": [true, true, true], "a"... | 0.468608 | 0.943704 | [
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-0.043578... | 6 | 6 | 0.668532 | 0.011911 | 0.680163 | 0.021131 | mattergen | mattergen_base |
mtgn_1379472_Hg1S11 | Hg1 S11 | Hg1 S11 | P1 | 1 | 0.011278 | 2025-10-27 15:07:14 | 1,064 | 2.091906 | 2.409179 | 2.406693 | 0.317274 | 0.002486 | 0.314788 | 0.317274 | -44.031692 | 0.540249 | 0.658897 | 0.686128 | -43.844505 | 0.140805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.7671079056753864, 0.0849026139087443, 2.0537802877006075], [3.483980865301052, 7.808237123420335, 0.8445886928283479], [0.0379685844095958, 0.6388252454466187, 7.440414281285695]], "pbc": [true, true, true], "a": 7.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.771330232819195, 0.08441734193762743, 2.049888013864981], [3.484225644299778, 7.809090350014935, 0.8474639423645703], [0.03406269064103629, 0.6435409694535229, 7.438915293907223]], "pbc": [true, true, true], "a": 7.07... | 0.628425 | 0.686128 | [
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-0.0510604... | 6 | 6 | 0.625348 | -0.047532 | 0.61647 | -0.056824 | mattergen | mattergen_base |
mtgn_1066344_Sb1Te6As3 | Sb1 Te6 As3 | Sb2 Te12 As6 | Cm | 8 | 0.000573 | 2025-10-27 14:58:32 | 1,064 | 2.136458 | 2.35607 | 2.569468 | 0.219612 | 0.213399 | 0.433011 | 0.433011 | -31.887188 | 7.308711 | 6.200771 | 7.890289 | -37.235588 | 0.129687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.071342932038261, 0.0030140407346776, 0.7962175186063665], [-0.1568363962955992, 7.145251958500141, 0.7752244043542766], [0.0233967164185551, 0.020438982033967, 10.684855067177029]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.071342932038261, 0.0030140407346775575, 0.7962175186063665], [-0.1568363962955992, 7.145251958500141, 0.7752244043542766], [0.023396716418555133, 0.020438982033967042, 10.684855067177029]], "pbc": [true, true, true], ... | 7.133257 | 7.890289 | [
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0.092253306... | 1 | 1 | 2.306725 | 1.76506 | 2.938493 | 1.890035 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2884635_S6I2 | S6 I2 | S6 I2 | P-31m | 162 | 0.015191 | 2025-10-27 15:06:39 | 1,064 | 1.031003 | 2.162178 | 2.215342 | 1.131175 | 0.053164 | 1.184339 | 1.184339 | -26.502492 | 1.650141 | 1.050815 | 1.00032 | -26.584286 | 0.029028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.354935183576101, 0.0167052304063225, -0.0319362739541178], [-0.0344046724127922, 6.738009938686647, -3.919281752399225], [0.0227607285073313, 0.0073869764962955, 7.81249910863767]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.354935183576101, 0.016705230406322536, -0.03193627395411779], [-0.0344046724127922, 6.738009938686647, -3.919281752399225], [0.02276072850733132, 0.007386976496295508, 7.81249910863767]], "pbc": [true, true, true], "a... | 1.233759 | 1.650141 | [
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-0.00... | 6 | 6 | 0.440058 | 0.000132 | 0.472517 | 0.005212 | mattergen | mattergen_base |
mtgn_560519_Te2S6 | Te2 S6 | Te2 S6 | P-1 | 2 | 0.011451 | 2025-10-27 14:55:39 | 1,064 | 4.437937 | 5.019016 | 3.67669 | 0.581079 | 1.342326 | 0.761247 | 1.342326 | -23.474794 | 4.150408 | 4.533169 | 2.692666 | -29.880527 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.810364892885542, 0.0020314774062513, -0.2774617622087069], [-1.298202106415755, 9.805955659711925, -5.478070647300325], [0.4634777341570502, -0.8799095562711869, 7.971470847066576]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.810364892885542, 0.002031477406251345, -0.27746176220870694], [-1.298202106415755, 9.805955659711925, -5.478070647300325], [0.46347773415705024, -0.8799095562711869, 7.971470847066576]], "pbc": [true, true, true], "a"... | 3.792081 | 4.533169 | [
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0.033132430... | 6 | 6 | 0.8176 | 0.240828 | 0.932719 | 0.370818 | mattergen | chemical_system_energy_above_hull |
mtgn_1052311_Te3Mo4Se5 | Te3 Mo4 Se5 | Te3 Mo4 Se5 | P3m1 | 156 | 0.002203 | 2025-10-27 15:03:59 | 1,064 | 5.362027 | 5.345494 | 4.927515 | 0.016533 | 0.417979 | 0.434511 | 0.434511 | -32.06767 | 4.704257 | 4.701745 | 12.333264 | -76.251701 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.410412536904088, -0.0016717281158994, 0.002019075780928], [-1.7037609450700206, 2.9543366363492747, -0.0001480782989146], [-0.0183471542573645, -0.0080285456615649, 29.666384299982386]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.410412536904088, -0.001671728115899368, 0.002019075780927983], [-1.7037609450700206, 2.9543366363492747, -0.0001480782989145907], [-0.018347154257364523, -0.008028545661564869, 29.666384299982386]], "pbc": [true, true... | 7.246422 | 12.333264 | [
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0.1... | 6 | 6 | 0.972564 | 0.105181 | 0.928699 | 0.910281 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3247697_Li1Ti6Se8 | Li1 Ti6 Se8 | Li1 Ti6 Se8 | P-3 | 147 | 0.002642 | 2025-10-27 14:54:38 | 1,064 | 4.568291 | 4.97544 | 4.983498 | 0.407149 | 0.008058 | 0.415207 | 0.415207 | -104.797052 | 3.615258 | 4.487784 | 4.477818 | -94.282257 | 0.188103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6088061649518064, 0.009444950305989, -0.0094644948099606], [-0.0341599698725425, 8.465822085921186, -4.902934858997319], [0.0277608537284942, 0.0042849781744015, 9.791943400897908]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6088061649518064, 0.009444950305988981, -0.009464494809960646], [-0.034159969872542516, 8.465822085921186, -4.902934858997319], [0.02776085372849423, 0.004284978174401478, 9.791943400897908]], "pbc": [true, true, true... | 4.19362 | 4.487784 | [
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0.032278... | 6 | 6 | 0.694665 | 0.966779 | 0.846763 | 1.357444 | mattergen | mattergen_base |
mtgn_564291_Te2S8 | Te2 S8 | Te2 S8 | P1 | 1 | 0.00861 | 2025-10-27 15:06:57 | 1,064 | 4.582874 | 4.364897 | 4.648097 | 0.217978 | 0.2832 | 0.065222 | 0.2832 | -29.342132 | 5.187585 | 5.385557 | 5.524971 | -37.908089 | 0.267126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.090552671160622, -0.12674808221305, -1.5776636136235742], [-0.5637914769237088, 6.6794456052483016, -1.6134121585082475], [-0.2890530240216617, 0.2503010034141261, 8.20033515466562]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.090552671160622, -0.12674808221305003, -1.5776636136235742], [-0.5637914769237088, 6.6794456052483016, -1.6134121585082475], [-0.28905302402166166, 0.2503010034141261, 8.20033515466562]], "pbc": [true, true, true], "a... | 5.366038 | 5.524971 | [
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0.02503701907... | 6 | 6 | 0.643154 | 0.122845 | 0.920293 | 0.360135 | mattergen | chemical_system_energy_above_hull |
cd-251023-661de615eff84dfab6365ea7fc15b78b | K1 Nb1 Te1 O6 | K1 Nb1 Te1 O6 | P312 | 149 | 0.00001 | 2025-10-27 20:25:52 | 1,064 | 2.190175 | 2.190381 | 1.945641 | 0.000205 | 0.24474 | 0.244534 | 0.24474 | -60.049366 | 0.008241 | 0.008241 | 0.004343 | -60.222374 | 0.004131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.379457254058143, 0.0, -0.0107774176882222], [-2.6943008891641007, 4.667320024295101, -0.0264396165220131], [0.0, 0.0, 5.96411199]], "pbc": [true, true, true], "a": 5.37946805, "b": 5.38923302, "c": 5.96411199, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.379457254058143,0.0,-0.010777417688222237],[-2.6943008891641007,4.667320024295101,-0.02643961652201312],[0.0,0.0,5.96411199]],"pbc":[true,true,true],"a":5.37946805,"b":5.38923302,"c":5.96411199,"alpha":90.28109464,"beta":90.1... | 0.006942 | 0.008241 | [
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cd-251023-57dbaffa42314f0d8c3a0829f656763d | K6 As2 O7 | K6 As2 O7 | P1 | 1 | -0.000187 | 2025-10-27 20:31:45 | 1,064 | 1.741955 | 1.747286 | 1.740779 | 0.005331 | 0.006507 | 0.001176 | 0.006507 | -74.498077 | 0.002899 | 0.00289 | 0.003562 | -75.140694 | 0.023037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.316444253156261, 0.0, -0.1678454767260741], [1.151209296095814, 6.063293331595033, 0.5892562991013232], [0.0, 0.0, 7.89752207]], "pbc": [true, true, true], "a": 6.318673919999999, "b": 6.19967998, "c": 7.89752207, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.316444253156261,0.0,-0.16784547672607406],[1.151209296095814,6.063293331595033,0.5892562991013232],[0.0,0.0,7.89752207]],"pbc":[true,true,true],"a":6.318673919999999,"b":6.19967998,"c":7.89752207,"alpha":84.54601853000001,"be... | 0.003117 | 0.003562 | [
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cd-251023-c12e163c83b3427bafae1342992e878b | Rb2 B2 O4 | Rb2 B2 O4 | P2_1 | 4 | 0.00491 | 2025-10-27 22:20:46 | 1,064 | 1.642011 | 1.589906 | 1.678273 | 0.052105 | 0.088368 | 0.036262 | 0.088368 | -52.822036 | 0.001218 | 0.000943 | 0.001341 | -52.983242 | 0.008352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.468418781505604, 0.0, 0.0008375509964594], [-0.0037730062655173, 4.0663212098291535, -1.1099456240079082], [0.0, 0.0, 7.44855463]], "pbc": [true, true, true], "a": 4.46841886, "b": 4.21508739, "c": 7.44855463, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.468418781505604,0.0,0.0008375509964594452],[-0.0037730062655172746,4.0663212098291535,-1.1099456240079082],[0.0,0.0,7.44855463]],"pbc":[true,true,true],"a":4.46841886,"b":4.21508739,"c":7.44855463,"alpha":105.26755677,"beta":... | 0.001167 | 0.001341 | [
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cd-251023-34e72a52f87e4599b952bf06015e98d7 | Nb2 O5 | Nb4 O10 | C2/m | 12 | 0.000007 | 2025-10-27 21:14:19 | 1,064 | 2.59615 | 2.35942 | 2.376734 | 0.23673 | 0.017314 | 0.219416 | 0.23673 | -62.688111 | 0.009861 | 0.007989 | 0.008141 | -62.739998 | 0.003844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0627769072518305, 0.0, -0.053352849442494], [-0.0150966017670744, 3.7148212894076424, -1.092684862164073], [0.0, 0.0, 6.83025897]], "pbc": [true, true, true], "a": 4.06312721, "b": 3.8722196899999997, "c": 6.83025897,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0627769072518305,0.0,-0.05335284944249402],[-0.01509660176707438,3.7148212894076424,-1.092684862164073],[0.0,0.0,6.83025897]],"pbc":[true,true,true],"a":4.06312721,"b":3.8722196899999997,"c":6.83025897,"alpha":106.39069503000... | 0.008664 | 0.009861 | [
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cd-251023-ca56b8de1cdf4bef80ada0962e3a0114 | Tl2 Bi2 O4 | Tl2 Bi2 O4 | P2_1/m | 11 | -0.000652 | 2025-10-27 19:21:14 | 1,064 | 4.867296 | 6.002613 | 5.14204 | 1.135317 | 0.860573 | 0.274743 | 1.135317 | -22.62449 | 7.437209 | 4.893186 | 6.754693 | -40.186958 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417617153221841, 0.0, 0.0033056355434752], [-0.1031236007752698, 7.100029546786015, -1.6463142020955053], [0.0, 0.0, 6.86771725]], "pbc": [true, true, true], "a": 4.4176183899999995, "b": 7.2891292, "c": 6.86771725, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.417617153221841,0.0,0.003305635543475223],[-0.10312360077526982,7.100029546786015,-1.6463142020955053],[0.0,0.0,6.86771725]],"pbc":[true,true,true],"a":4.4176183899999995,"b":7.2891292,"c":6.86771725,"alpha":103.05338566,"bet... | 6.361696 | 7.437209 | [
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cd-251023-1d76d68c5041451b86ef0cabb9a41acf | Cs2 Rb4 Na2 Hf2 O8 | Cs2 Rb4 Na2 Hf2 O8 | P-1 | 2 | null | 2025-10-27 21:47:28 | 1,064 | 1.774769 | 1.794104 | 1.783678 | 0.019334 | 0.010426 | 0.008908 | 0.019334 | -104.653679 | 0.002592 | 0.002731 | 0.002579 | -104.904526 | 0.030333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.299216855576571, 0.0, 0.4819466886933772], [-0.4743891053693641, 7.326261235310173, -0.888128501530601], [0.0, 0.0, 9.00227266]], "pbc": [true, true, true], "a": 6.31762658, "b": 7.39512819, "c": 9.00227266, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.299216855576571,0.0,0.4819466886933772],[-0.4743891053693641,7.326261235310173,-0.888128501530601],[0.0,0.0,9.00227266]],"pbc":[true,true,true],"a":6.31762658,"b":7.39512819,"c":9.00227266,"alpha":96.89766791000001,"beta":85.... | 0.002634 | 0.002731 | [
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cd-251023-c2a5f2001c6041f2aa65962c94f7a91e | Li1 Hf4 N5 | Li1 Hf4 N5 | P1 | 1 | 0.000486 | 2025-10-27 21:02:14 | 1,064 | 7.764254 | 7.225589 | 7.541974 | 0.538665 | 0.316385 | 0.22228 | 0.538665 | -47.663942 | 8.387207 | 7.117994 | 8.483588 | -100.149933 | 0.083862 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1143546131121296, 0.0, -0.7212834088150485], [1.7901540803460951, 5.184745660004475, 0.6477107428200098], [0.0, 0.0, 7.08333059]], "pbc": [true, true, true], "a": 3.19678814, "b": 5.52320273, "c": 7.08333059, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1143546131121296,0.0,-0.7212834088150485],[1.7901540803460951,5.184745660004475,0.6477107428200098],[0.0,0.0,7.08333059]],"pbc":[true,true,true],"a":3.19678814,"b":5.52320273,"c":7.08333059,"alpha":83.26537773,"beta":103.0397... | 7.996263 | 8.483588 | [
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cd-251023-90b43a5f65de4542ab338f66b4f65bcb | K4 Ti2 O6 | K8 Ti4 O12 | Cmc2_1 | 36 | -0.001081 | 2025-10-27 21:35:47 | 1,064 | 1.740634 | 1.875637 | 1.800114 | 0.135003 | 0.075523 | 0.05948 | 0.135003 | -77.80217 | 0.002786 | 0.003705 | 0.003222 | -79.145073 | 0.004647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.735127654500822, 0.0, -0.0102477313039247], [-0.0079538368133261, 5.925323924696317, -3.48835717677045], [0.0, 0.0, 6.99106129]], "pbc": [true, true, true], "a": 5.73513681, "b": 6.87591177, "c": 6.99106129, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.735127654500822,0.0,-0.010247731303924656],[-0.007953836813326103,5.925323924696317,-3.48835717677045],[0.0,0.0,6.99106129]],"pbc":[true,true,true],"a":5.73513681,"b":6.87591177,"c":6.99106129,"alpha":120.48615377000002,"beta... | 0.003238 | 0.003705 | [
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cd-251023-8e993029397f4180b1d198d6eb9fc215 | Li1 Ta1 Ti1 Zn1 Te2 O12 | Li1 Ta1 Ti1 Zn1 Te2 O12 | P2 | 3 | null | 2025-10-27 22:37:17 | 1,064 | 2.338733 | 2.391625 | 2.401474 | 0.052892 | 0.009849 | 0.062741 | 0.062741 | -120.95435 | 0.008488 | 0.008363 | 0.008724 | -121.220627 | 0.005293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.678975065767477, 0.0, 0.0081306079459752], [-0.0118963922844598, 4.993236266231096, 0.0036747494281665], [0.0, 0.0, 8.82908572]], "pbc": [true, true, true], "a": 4.6789821300000005, "b": 4.9932517899999995, "c": 8.829... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.678975065767477,0.0,0.008130607945975223],[-0.011896392284459831,4.993236266231096,0.0036747494281664933],[0.0,0.0,8.82908572]],"pbc":[true,true,true],"a":4.6789821300000005,"b":4.9932517899999995,"c":8.82908572,"alpha":89.95... | 0.008525 | 0.008724 | [
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cd-251023-e273e2425b2b42859f1c4eaf12e6ef58 | Rb2 Ta1 O1 F5 | Rb4 Ta2 O2 F10 | Cm | 8 | 0.001944 | 2025-10-27 20:31:31 | 1,064 | 1.600094 | 1.676097 | 1.582688 | 0.076003 | 0.09341 | 0.017406 | 0.09341 | -55.272744 | 0.001125 | 0.001551 | 0.000916 | -55.837471 | 0.010684 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.925246039476503, 0.0, 0.0116931680663489], [0.0418045843508688, 5.429367464058407, -3.047328177730076], [0.0, 0.0, 6.09124323]], "pbc": [true, true, true], "a": 4.92525992, "b": 6.22623383, "c": 6.09124323, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.925246039476503,0.0,0.011693168066348911],[0.04180458435086882,5.429367464058407,-3.047328177730076],[0.0,0.0,6.09124323]],"pbc":[true,true,true],"a":4.92525992,"b":6.22623383,"c":6.09124323,"alpha":119.30336201999998,"beta":... | 0.001197 | 0.001551 | [
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cd-251023-fc32249631fc49d19497d00bfe5645b7 | Cs4 K4 O4 | Cs6 K6 O6 | R-3m | 166 | -0.001125 | 2025-10-27 20:25:43 | 1,064 | 2.240716 | 2.440363 | 2.232875 | 0.199647 | 0.207488 | 0.007841 | 0.207488 | -39.178056 | 0.439212 | 0.323681 | 0.437754 | -39.932388 | 0.009937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.39338788542608, 0.0, 0.0013075463465999], [-0.0161584897614133, 11.751964087500435, -2.508608062295255], [0.0, 0.0, 7.61272007]], "pbc": [true, true, true], "a": 4.39338808, "b": 12.0167398, "c": 7.61272007, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.39338788542608,0.0,0.0013075463465999414],[-0.01615848976141327,11.751964087500435,-2.508608062295255],[0.0,0.0,7.61272007]],"pbc":[true,true,true],"a":4.39338808,"b":12.0167398,"c":7.61272007,"alpha":102.0496631,"beta":89.98... | 0.400216 | 0.439212 | [
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cd-251023-1cf042c73f0a48d38462b3bfa45f6894 | K2 Rb4 Bi2 O8 | K2 Rb4 Bi2 O8 | I-4 | 82 | 0.000607 | 2025-10-27 19:39:16 | 1,064 | 1.910945 | 1.911128 | 1.916949 | 0.000183 | 0.005821 | 0.006004 | 0.006004 | -72.860525 | 0.014469 | 0.014442 | 0.013876 | -73.475822 | 0.006466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.06783157858452, 0.0, -0.0102760655397804], [0.0256825201920203, 6.0777201823081475, 0.0046447947520315], [0.0, 0.0, 11.34018846]], "pbc": [true, true, true], "a": 6.06784028, "b": 6.07777622, "c": 11.34018846, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.06783157858452,0.0,-0.010276065539780367],[0.0256825201920203,6.0777201823081475,0.004644794752031488],[0.0,0.0,11.34018846]],"pbc":[true,true,true],"a":6.06784028,"b":6.07777622,"c":11.34018846,"alpha":89.95621307,"beta":90.... | 0.014262 | 0.014469 | [
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cd-251023-a32e6bf55f884fae9cec11550be814a9 | K2 B2 O4 | K2 B2 O4 | P2_1 | 4 | 0.004956 | 2025-10-27 22:13:40 | 1,064 | 1.543438 | 1.610715 | 1.657378 | 0.067277 | 0.046663 | 0.11394 | 0.11394 | -53.25169 | 0.000842 | 0.001149 | 0.001327 | -53.46574 | 0.006456 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.760018048053432, 0.0, 1.085321948596373], [0.0031461779294503, 4.437237743090137, 0.000796723499323], [0.0, 0.0, 7.27147832]], "pbc": [true, true, true], "a": 3.91352264, "b": 4.43723893, "c": 7.27147832, "alpha": 89.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.760018048053432,0.0,1.085321948596373],[0.0031461779294503,4.437237743090137,0.0007967234993230182],[0.0,0.0,7.27147832]],"pbc":[true,true,true],"a":3.91352264,"b":4.43723893,"c":7.27147832,"alpha":89.98971232,"beta":73.89931... | 0.001106 | 0.001327 | [
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cd-251023-92b620c2f9ef4c57a4a707be8c1c75c8 | K4 C2 O6 | K4 C2 O6 | Pmmn | 59 | -0.000012 | 2025-10-27 21:50:42 | 1,064 | 1.427726 | 1.55968 | 1.566525 | 0.131954 | 0.006845 | 0.1388 | 0.1388 | -73.284743 | 0.000595 | 0.001282 | 0.001309 | -73.854164 | 0.00621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.555563511370675, 0.0, 0.0244176973973303], [-0.001679696612775, 5.9355247156461255, 0.0028551130776563], [0.0, 0.0, 8.71136577]], "pbc": [true, true, true], "a": 4.55562895, "b": 5.93552564, "c": 8.71136577, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.555563511370675,0.0,0.024417697397330324],[-0.0016796966127749684,5.9355247156461255,0.002855113077656263],[0.0,0.0,8.71136577]],"pbc":[true,true,true],"a":4.55562895,"b":5.93552564,"c":8.71136577,"alpha":89.97243952,"beta":8... | 0.001062 | 0.001309 | [
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cd-251023-38acc1166f924a30b23c419f848e2b4d | Na6 B2 O6 | Na6 B2 O6 | P1 | 1 | 0.001745 | 2025-10-27 22:12:06 | 1,064 | 4.810226 | 2.331614 | 4.493709 | 2.478613 | 2.162095 | 0.316518 | 2.478613 | 12.308707 | 5.041644 | 3.506027 | 3.754293 | -78.248688 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.493111577560365, 0.0, -0.0032505758084961], [-0.0017317536371714, 5.260208628333775, -0.0014743009968918], [0.0, 0.0, 9.62206513]], "pbc": [true, true, true], "a": 3.4931130900000005, "b": 5.260209120000001, "c": 9.62... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.493111577560365,0.0,-0.00325057580849606],[-0.0017317536371714234,5.260208628333775,-0.001474300996891826],[0.0,0.0,9.62206513]],"pbc":[true,true,true],"a":3.4931130900000005,"b":5.260209120000001,"c":9.62206513,"alpha":90.01... | 4.100655 | 5.041644 | [
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cd-251023-f736f8830a4e4e15bbaa9f31847cde07 | K2 Te1 O4 | K4 Te2 O8 | I-42m | 121 | 0.004087 | 2025-10-27 22:27:18 | 1,064 | 1.606676 | 1.604777 | 1.602376 | 0.001899 | 0.002401 | 0.0043 | 0.0043 | -34.656167 | 0.00277 | 0.002773 | 0.002777 | -34.933846 | 0.003501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.584194890082732, 0.0, -3.3732074239388847], [1.8332131407701733, 5.287385226714701, -3.2089629317172905], [0.0, 0.0, 6.52912332]], "pbc": [true, true, true], "a": 6.52393753, "b": 6.45093451, "c": 6.52912332, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.584194890082732,0.0,-3.3732074239388847],[1.8332131407701733,5.287385226714701,-3.2089629317172905],[0.0,0.0,6.52912332]],"pbc":[true,true,true],"a":6.52393753,"b":6.45093451,"c":6.52912332,"alpha":119.83087889,"beta":121.134... | 0.002773 | 0.002777 | [
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cd-251023-bf7b4e9b1226438583c7807f9b4d901d | Hf2 O3 F2 | Hf2 O3 F2 | P2/m | 10 | 0.000764 | 2025-10-27 18:54:40 | 1,064 | 4.88207 | 2.942633 | 3.876285 | 1.939436 | 0.933652 | 1.005785 | 1.939436 | -43.814205 | 4.407506 | 2.331092 | 3.052652 | -64.008392 | 0.074168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8098314992271036, 0.0, -1.094597045577326], [-0.0006309691642272, 4.18509591819361, 0.0038318854756267], [0.0, 0.0, 6.90326648]], "pbc": [true, true, true], "a": 3.96395746, "b": 4.18509772, "c": 6.90326648, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8098314992271036,0.0,-1.094597045577326],[-0.0006309691642271768,4.18509591819361,0.003831885475626686],[0.0,0.0,6.90326648]],"pbc":[true,true,true],"a":3.96395746,"b":4.18509772,"c":6.90326648,"alpha":89.94753984,"beta":106.... | 3.26375 | 4.407506 | [
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cd-251023-b8d47dc210ee41fe814270573dcdb8b4 | Rb2 Bi2 O4 | Rb2 Bi2 O4 | P2_1/m | 11 | 0.002628 | 2025-10-27 21:26:19 | 1,064 | 2.449252 | 2.191363 | 2.27117 | 0.257888 | 0.079807 | 0.178081 | 0.257888 | -39.958525 | 0.011534 | 0.008579 | 0.010699 | -40.175941 | 0.028015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.566250272923583, 0.0, -0.0011551288581729], [0.0103661436983071, 6.121638381686942, 0.3420631544817379], [0.0, 0.0, 7.71597347]], "pbc": [true, true, true], "a": 3.5662504599999996, "b": 6.131196549999999, "c": 7.7159... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.566250272923583,0.0,-0.0011551288581729364],[0.010366143698307087,6.121638381686942,0.3420631544817379],[0.0,0.0,7.71597347]],"pbc":[true,true,true],"a":3.5662504599999996,"b":6.131196549999999,"c":7.71597347,"alpha":86.80177... | 0.010271 | 0.011534 | [
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cd-251023-5488321dfd9a423b90fb095ad9585ac7 | Cs2 As2 O4 | Cs2 As2 O4 | P1 | 1 | -0.000548 | 2025-10-27 20:54:28 | 1,064 | 1.838481 | 1.801669 | 1.811328 | 0.036813 | 0.00966 | 0.027153 | 0.036813 | -42.895816 | 0.003699 | 0.00308 | 0.003285 | -42.817795 | 0.013618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9720317717981795, 0.0, 0.1447768758890138], [-0.1156149611134326, 5.596302443086038, -2.7094085202128046], [0.0, 0.0, 7.68429209]], "pbc": [true, true, true], "a": 4.97413915, "b": 6.21875087, "c": 7.68429209, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9720317717981795,0.0,0.14477687588901378],[-0.11561496111343256,5.596302443086038,-2.7094085202128046],[0.0,0.0,7.68429209]],"pbc":[true,true,true],"a":4.97413915,"b":6.21875087,"c":7.68429209,"alpha":115.8288081,"beta":88.33... | 0.003355 | 0.003699 | [
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cd-251023-7386df8741ec41fa905dc9a75cb85956 | Cs5 Sb2 O5 | Cs5 Sb2 O5 | P1 | 1 | 0.005218 | 2025-10-27 22:03:53 | 1,064 | 1.738968 | 1.580034 | 1.257597 | 0.158934 | 0.322437 | 0.481371 | 0.481371 | -53.270814 | 0.274243 | 0.513913 | 0.734337 | -53.978348 | 0.100114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4471080907477925, 0.0, 0.536464969609107], [-0.2610601144464504, 6.348229235439134, -5.005636713565696], [0.0, 0.0, 10.44391331]], "pbc": [true, true, true], "a": 6.46938926, "b": 8.08854534, "c": 10.44391331, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.4471080907477925,0.0,0.536464969609107],[-0.26106011444645044,6.348229235439134,-5.005636713565696],[0.0,0.0,10.44391331]],"pbc":[true,true,true],"a":6.46938926,"b":8.08854534,"c":10.44391331,"alpha":128.23256852,"beta":85.24... | 0.507498 | 0.734337 | [
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cd-251023-8ccc17c49b8448c3b3cffa4c81ebc2b2 | Cs6 P2 O10 | Cs6 P2 O10 | P-1 | 2 | -0.000524 | 2025-10-27 22:26:02 | 1,064 | 1.709064 | 1.661011 | 1.700483 | 0.048053 | 0.039472 | 0.00858 | 0.048053 | -99.337863 | 0.057429 | 0.092504 | 0.071715 | -99.898186 | 0.020995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.254352787416156, 0.0, 0.0575806824031937], [-0.0238983299935522, 7.229640135964858, -4.96350675617611], [0.0, 0.0, 9.81883268]], "pbc": [true, true, true], "a": 6.254617839999999, "b": 8.7695306, "c": 9.81883268, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.254352787416156,0.0,0.05758068240319366],[-0.023898329993552198,7.229640135964858,-4.96350675617611],[0.0,0.0,9.81883268]],"pbc":[true,true,true],"a":6.254617839999999,"b":8.7695306,"c":9.81883268,"alpha":124.471385,"beta":89... | 0.073883 | 0.092504 | [
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cd-251023-17d0a6bbdf0342f3bb7675ae65228284 | Na4 Ta2 N2 O4 | Na8 Ta4 N4 O8 | Cmc2_1 | 36 | 0.000006 | 2025-10-27 20:25:35 | 1,064 | 1.808188 | 4.711051 | 2.046866 | 2.902863 | 2.664185 | 0.238678 | 2.902863 | 4.265928 | 5.748682 | 0.55218 | 5.372603 | -87.4524 | 0.110971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.544045610705155, 0.0, -3.1270943810427654], [-0.0007371724939348, 5.496632424683566, 0.0007838036639423], [0.0, 0.0, 6.37146353]], "pbc": [true, true, true], "a": 6.36515208, "b": 5.49663253, "c": 6.37146353, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.544045610705155,0.0,-3.1270943810427654],[-0.000737172493934789,5.496632424683566,0.0007838036639423444],[0.0,0.0,6.37146353]],"pbc":[true,true,true],"a":6.36515208,"b":5.49663253,"c":6.37146353,"alpha":89.99182979,"beta":119... | 3.891155 | 5.748682 | [
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cd-251023-7e72c76296014526a4f4a3ac49b6aa08 | K2 As2 O4 | K2 As2 O4 | P2_1 | 4 | 0.001422 | 2025-10-27 20:48:58 | 1,064 | 1.917216 | 1.876356 | 1.840737 | 0.04086 | 0.035619 | 0.076479 | 0.076479 | -43.426247 | 0.004329 | 0.003438 | 0.003586 | -43.617939 | 0.015192 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.958018054051763, 0.0, 0.0016239311521449], [-0.0011959503835045, 5.691013635412954, -0.4838952150098913], [0.0, 0.0, 5.59220588]], "pbc": [true, true, true], "a": 4.95801832, "b": 5.71154902, "c": 5.59220588, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.958018054051763,0.0,0.0016239311521449484],[-0.0011959503835044546,5.691013635412954,-0.4838952150098913],[0.0,0.0,5.59220588]],"pbc":[true,true,true],"a":4.95801832,"b":5.71154902,"c":5.59220588,"alpha":94.86005266000001,"be... | 0.003784 | 0.004329 | [
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cd-251023-1f93becb1f774ad6906d4a83a313ff6b | Na2 Ca2 B2 O6 | Na2 Ca2 B2 O6 | Pmm2 | 25 | 0.001866 | 2025-10-27 20:54:55 | 1,064 | 1.626653 | 1.699059 | 1.719536 | 0.072406 | 0.020476 | 0.092882 | 0.092882 | -80.416397 | 0.00123 | 0.001619 | 0.001628 | -80.293945 | 0.004495 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6846737081102585, 0.0, -0.0020707843926505], [0.000243636079964, 5.182820730497882, -0.0047029733039814], [0.0, 0.0, 8.21696399]], "pbc": [true, true, true], "a": 3.68467429, "b": 5.18282287, "c": 8.21696399, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6846737081102585,0.0,-0.002070784392650476],[0.0002436360799640248,5.182820730497882,-0.004702973303981362],[0.0,0.0,8.21696399]],"pbc":[true,true,true],"a":3.68467429,"b":5.18282287,"c":8.21696399,"alpha":90.05199108,"beta":... | 0.001492 | 0.001628 | [
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cd-251023-98c758970f6e40c686227fefb9b0ff6a | Cs1 Bi1 B1 O4 | Cs1 Bi1 B1 O4 | Pm | 6 | 0.005539 | 2025-10-27 20:39:32 | 1,064 | 2.164869 | 2.126857 | 1.881203 | 0.038012 | 0.245654 | 0.283666 | 0.283666 | -43.202338 | 0.296577 | 0.07363 | 0.028732 | -43.122364 | 0.009642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080043363613128, 0.0, -0.0014179345183125], [-0.0049157703362028, 5.415903995672921, 0.0477387295213444], [0.0, 0.0, 6.52707647]], "pbc": [true, true, true], "a": 4.08004361, "b": 5.4161166199999995, "c": 6.52707647, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.080043363613128,0.0,-0.001417934518312545],[-0.004915770336202786,5.415903995672921,0.04773872952134437],[0.0,0.0,6.52707647]],"pbc":[true,true,true],"a":4.08004361,"b":5.4161166199999995,"c":6.52707647,"alpha":89.49497706,"b... | 0.132979 | 0.296577 | [
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cd-251023-bad479b02c6644a7befeae9ff6d3e2f3 | Cs6 Pb1 O4 F2 | Cs12 Pb2 O8 F4 | Cm | 8 | 0.003514 | 2025-10-27 22:43:16 | 1,064 | 1.829267 | 1.88398 | 1.870555 | 0.054713 | 0.013425 | 0.041288 | 0.054713 | -52.880373 | 0.017794 | 0.013376 | 0.013205 | -53.380478 | 0.016763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.276358318052545, 0.0, 0.0478492183836878], [0.0627815148693784, 7.461204094383955, -3.7273617060885003], [0.0, 0.0, 9.32221147]], "pbc": [true, true, true], "a": 6.27654071, "b": 8.34066744, "c": 9.32221147, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.276358318052545,0.0,0.047849218383687754],[0.06278151486937844,7.461204094383955,-3.7273617060885003],[0.0,0.0,9.32221147]],"pbc":[true,true,true],"a":6.27654071,"b":8.34066744,"c":9.32221147,"alpha":116.54433037000001,"beta"... | 0.014792 | 0.017794 | [
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cd-251023-563f25ba515d4e86b7e1337465be4958 | Bi3 Mo1 O7 | Bi3 Mo1 O7 | Pmmm | 47 | 0.003633 | 2025-10-27 20:25:37 | 1,064 | 2.792728 | 2.892962 | 2.9679 | 0.100234 | 0.074939 | 0.175172 | 0.175172 | -73.092043 | 0.200825 | 0.076997 | 0.151437 | -68.749649 | 0.011113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9220436582533904, 0.0, -0.0045864868646271], [-0.0008595102375465, 5.674625797884844, 0.0091190060594508], [0.0, 0.0, 7.1978308]], "pbc": [true, true, true], "a": 3.92204634, "b": 5.674633189999999, "c": 7.1978308, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9220436582533904,0.0,-0.004586486864627113],[-0.0008595102375464852,5.674625797884844,0.009119006059450822],[0.0,0.0,7.1978308]],"pbc":[true,true,true],"a":3.92204634,"b":5.674633189999999,"c":7.1978308,"alpha":89.90792695000... | 0.143086 | 0.200825 | [
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cd-251023-b48df0d63d93411c801612aeb674a5fd | K1 La1 Hf2 O6 | K1 La1 Hf2 O6 | Pmm2 | 25 | -0.000686 | 2025-10-27 20:53:58 | 1,064 | 2.117502 | 2.114382 | 2.121158 | 0.003119 | 0.006776 | 0.003657 | 0.006776 | -88.543141 | 0.003613 | 0.003618 | 0.003489 | -88.662155 | 0.002939 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.113018609325375, 0.0, 7.44949098933e-05], [0.0029199067781913, 4.137373129624111, 1.56365269521e-05], [0.0, 0.0, 8.30092853]], "pbc": [true, true, true], "a": 4.113018610000001, "b": 4.13737416, "c": 8.30092853, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.113018609325375,0.0,0.00007449490989329912],[0.002919906778191296,4.137373129624111,0.00001563652695211514],[0.0,0.0,8.30092853]],"pbc":[true,true,true],"a":4.113018610000001,"b":4.13737416,"c":8.30092853,"alpha":89.99978346,... | 0.003573 | 0.003618 | [
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cd-251023-fc31c8bf55e94b8abf37c112faef3877 | Cs4 P2 N2 O4 | Cs8 P4 N4 O8 | Cmc2_1 | 36 | null | 2025-10-27 21:00:03 | 1,064 | 1.879576 | 1.85065 | 1.89024 | 0.028926 | 0.03959 | 0.010664 | 0.03959 | -69.548075 | 0.002501 | 0.002188 | 0.002592 | -69.742615 | 0.00637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.00088892285171, 0.0, 0.0081414561878614], [0.00796782545854, 5.801791573043027, -2.3663323191100245], [0.0, 0.0, 8.40859326]], "pbc": [true, true, true], "a": 5.000895549999999, "b": 6.26581021, "c": 8.40859326, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.00088892285171,0.0,0.008141456187861397],[0.007967825458539971,5.801791573043027,-2.3663323191100245],[0.0,0.0,8.40859326]],"pbc":[true,true,true],"a":5.000895549999999,"b":6.26581021,"c":8.40859326,"alpha":112.18867883,"beta... | 0.002427 | 0.002592 | [
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cd-251023-fbd898ea5cb64e3084be6acbba99b714 | Cs1 K1 Na1 Ta1 O4 | Cs2 K2 Na2 Ta2 O8 | I-4 | 82 | null | 2025-10-27 19:15:20 | 1,064 | 1.781209 | 1.779411 | 1.778624 | 0.001797 | 0.000787 | 0.002584 | 0.002584 | -52.977726 | 0.002049 | 0.002023 | 0.002024 | -53.068756 | 0.009371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.362702472395124, 0.0, -2.8331605928861014], [-3.4279728922274337, 5.003150658247596, -0.4110420717748262], [0.0, 0.0, 6.0927475]], "pbc": [true, true, true], "a": 6.06509495, "b": 6.0787721, "c": 6.0927475, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.362702472395124,0.0,-2.8331605928861014],[-3.4279728922274337,5.003150658247596,-0.41104207177482616],[0.0,0.0,6.0927475]],"pbc":[true,true,true],"a":6.06509495,"b":6.0787721,"c":6.0927475,"alpha":93.87725676,"beta":117.84786... | 0.002032 | 0.002049 | [
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cd-251023-34d1a0d37280464c973447d26953d46f | K3 B1 O3 | K9 B3 O9 | R3m | 160 | -0.004033 | 2025-10-27 22:14:31 | 1,064 | 1.588207 | 1.658042 | 1.65445 | 0.069835 | 0.003593 | 0.066243 | 0.069835 | -38.013534 | 0.001322 | 0.002201 | 0.002146 | -38.370522 | 0.010616 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8656337827858525, 0.0, -0.7984909260060191], [-1.97760393414597, 5.3945413063230525, -2.747707567258298], [0.0, 0.0, 6.34392179]], "pbc": [true, true, true], "a": 3.9472411, "b": 6.36882172, "c": 6.34392179, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8656337827858525,0.0,-0.7984909260060191],[-1.97760393414597,5.3945413063230525,-2.747707567258298],[0.0,0.0,6.34392179]],"pbc":[true,true,true],"a":3.9472411,"b":6.36882172,"c":6.34392179,"alpha":115.55841375000001,"beta":10... | 0.00189 | 0.002201 | [
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cd-251023-f2efc1953c354295b4c57018f92bd9e0 | Mg1 Bi1 O2 F1 | Mg1 Bi1 O2 F1 | P4mm | 99 | null | 2025-10-27 18:28:27 | 1,064 | 1.563023 | 1.561501 | 1.697897 | 0.001522 | 0.136397 | 0.134874 | 0.136397 | -27.44912 | 0.929161 | 0.930099 | 1.32667 | -28.275288 | 0.025916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8765006688573345, 0.0, 0.001046078054101], [-0.001021221943191, 3.8777135741082116, 0.0084750426714825], [0.0, 0.0, 5.13681226]], "pbc": [true, true, true], "a": 3.87650081, "b": 3.87772297, "c": 5.13681226, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8765006688573345,0.0,0.001046078054101012],[-0.00102122194319096,3.8777135741082116,0.008475042671482517],[0.0,0.0,5.13681226]],"pbc":[true,true,true],"a":3.87650081,"b":3.87772297,"c":5.13681226,"alpha":89.87477584999999,"be... | 1.061977 | 1.32667 | [
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cd-251023-cc9703b6718c49eb866a23673881d593 | K8 O4 | K8 O4 | Fm-3m | 225 | 0.000002 | 2025-10-27 20:47:58 | 1,064 | 1.876082 | 1.876988 | 1.876961 | 0.000906 | 0.000027 | 0.000879 | 0.000906 | -40.009709 | 0.009195 | 0.009244 | 0.00919 | -40.977444 | 0.000196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.585204579889143, 0.0, 3.18843241901e-05], [0.0006893193695564, 6.481161920647415, 0.0031235689930188], [0.0, 0.0, 9.16091655]], "pbc": [true, true, true], "a": 4.58520458, "b": 6.4811627099999995, "c": 9.16091655, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.585204579889143,0.0,0.00003188432419006389],[0.0006893193695563611,6.481161920647415,0.0031235689930188383],[0.0,0.0,9.16091655]],"pbc":[true,true,true],"a":4.58520458,"b":6.4811627099999995,"c":9.16091655,"alpha":89.97238654... | 0.00921 | 0.009244 | [
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cd-251023-85a109c4a97f45ed96c896e50ff4f7e6 | Hf5 Ti1 N6 | Hf10 Ti2 N12 | Cmmm | 65 | 0.000057 | 2025-10-27 21:41:41 | 1,064 | 3.209561 | 3.841195 | 5.595343 | 0.631634 | 1.754147 | 2.385781 | 2.385781 | -56.178363 | 3.734124 | 3.568863 | 2.747446 | -128.622513 | 0.014792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500764639981978, 0.0, 1.27366096581e-05], [3.71240246379e-05, 4.271185081317303, 1.4201672678746422], [0.0, 0.0, 7.13219435]], "pbc": [true, true, true], "a": 4.500764639999999, "b": 4.50109954, "c": 7.13219435, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.500764639981978,0.0,0.000012736609658131404],[0.00003712402463787497,4.271185081317303,1.4201672678746422],[0.0,0.0,7.13219435]],"pbc":[true,true,true],"a":4.500764639999999,"b":4.50109954,"c":7.13219435,"alpha":71.60805515,"... | 3.350144 | 3.734124 | [
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cd-251023-b7250b66740e495390cb0f22d225957f | K3 Sb1 O3 | K6 Sb2 O6 | Cm | 8 | 0.009338 | 2025-10-27 20:31:50 | 1,064 | 1.809204 | 1.919487 | 1.909851 | 0.110283 | 0.009637 | 0.100647 | 0.110283 | -32.181844 | 0.004394 | 0.005574 | 0.005419 | -32.561092 | 0.014806 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.249489555606192, 0.0, -1.7890426789589136], [-0.3568147146390109, 5.324998946849191, -2.899725368978092], [0.0, 0.0, 6.98235734]], "pbc": [true, true, true], "a": 4.61073044, "b": 6.07382398, "c": 6.98235734, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.249489555606192,0.0,-1.7890426789589136],[-0.35681471463901093,5.324998946849191,-2.899725368978092],[0.0,0.0,6.98235734]],"pbc":[true,true,true],"a":4.61073044,"b":6.07382398,"c":6.98235734,"alpha":118.51660734,"beta":112.83... | 0.005129 | 0.005574 | [
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cd-251023-ed4da5606e514428a769bb7298ededd1 | Cs5 Sb1 O3 F2 | Cs10 Sb2 O6 F4 | Cm | 8 | 0.004341 | 2025-10-27 21:08:24 | 1,064 | 1.778712 | 1.799727 | 1.84695 | 0.021015 | 0.047223 | 0.068238 | 0.068238 | -47.400024 | 0.004076 | 0.004112 | 0.004927 | -47.532429 | 0.024599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.903836767778442, 0.0, 0.068472905180601], [-0.2067508122425172, 5.783749891517619, -1.8678644215421476], [0.0, 0.0, 9.8296926]], "pbc": [true, true, true], "a": 5.90423383, "b": 6.081400019999999, "c": 9.8296926, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.903836767778442,0.0,0.06847290518060102],[-0.2067508122425172,5.783749891517619,-1.8678644215421476],[0.0,0.0,9.8296926]],"pbc":[true,true,true],"a":5.90423383,"b":6.081400019999999,"c":9.8296926,"alpha":107.88718773000001,"b... | 0.004372 | 0.004927 | [
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cd-251023-c80e6f2ed59b4ccdad9cd5776f3719a2 | Cs8 Ta2 O8 | Cs8 Ta2 O8 | P-1 | 2 | 0.000805 | 2025-10-27 21:17:20 | 1,064 | 1.627999 | 1.666025 | 2.307579 | 0.038026 | 0.641554 | 0.67958 | 0.67958 | -105.543802 | 0.076689 | 0.053301 | 1.139571 | -105.672035 | 0.032043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.480792789803176, 0.0, 1.0077801102927606], [-0.0651574577734514, 6.671466318513623, -0.013577774251705], [0.0, 0.0, 14.17708154]], "pbc": [true, true, true], "a": 6.558680959999999, "b": 6.671798309999999, "c": 14.177... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.480792789803176,0.0,1.0077801102927606],[-0.06515745777345143,6.671466318513623,-0.013577774251705045],[0.0,0.0,14.17708154]],"pbc":[true,true,true],"a":6.558680959999999,"b":6.671798309999999,"c":14.17708154,"alpha":90.11660... | 0.423187 | 1.139571 | [
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cd-251023-06115530227a4c1bb413cca36066ad26 | Cs6 B2 O6 | Cs12 B4 O12 | C2/c | 15 | 0.000555 | 2025-10-27 22:09:21 | 1,064 | 1.809093 | 1.808402 | 1.769239 | 0.000691 | 0.039163 | 0.039854 | 0.039854 | -73.904168 | 0.004201 | 0.004147 | 0.002798 | -74.035973 | 0.003306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.350563641792206, 0.0, 0.0507173594350108], [-3.193589922539563, 5.500183377466006, 0.0300464880212283], [0.0, 0.0, 10.0961266]], "pbc": [true, true, true], "a": 6.350766160000001, "b": 6.36018369, "c": 10.0961266, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.350563641792206,0.0,0.05071735943501083],[-3.193589922539563,5.500183377466006,0.030046488021228283],[0.0,0.0,10.0961266]],"pbc":[true,true,true],"a":6.350766160000001,"b":6.36018369,"c":10.0961266,"alpha":89.7293249,"beta":8... | 0.003715 | 0.004201 | [
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cd-251023-cdb2ec7cca764636a87a919f1fbc71b3 | Na1 Hf2 N3 | Na2 Hf4 N6 | C2/m | 12 | -0.008599 | 2025-10-27 21:36:48 | 1,064 | 6.453479 | 6.840245 | 7.41394 | 0.386766 | 0.573695 | 0.960461 | 0.960461 | -28.230317 | 5.395756 | 5.538362 | 5.591359 | -54.94854 | 0.119697 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2531685806411796, 0.0, 0.0003549014147057], [-1.6270638714298313, 2.816329660070676, -0.0019505334199853], [0.0, 0.0, 8.40218579]], "pbc": [true, true, true], "a": 3.2531686, "b": 3.25254568, "c": 8.40218579, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2531685806411796,0.0,0.0003549014147057488],[-1.6270638714298313,2.816329660070676,-0.001950533419985255],[0.0,0.0,8.40218579]],"pbc":[true,true,true],"a":3.2531686,"b":3.25254568,"c":8.40218579,"alpha":90.03435996,"beta":89.... | 5.508493 | 5.591359 | [
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cd-251023-c26b36dea2d447f9a7b19c8e9e578d55 | K1 Ta2 O5 F1 | K2 Ta4 O10 F2 | Amm2 | 38 | 0 | 2025-10-27 20:26:07 | 1,064 | 2.286848 | 2.033721 | 2.015097 | 0.253128 | 0.018623 | 0.271751 | 0.271751 | -76.980219 | 0.00868 | 0.004401 | 0.004144 | -77.196739 | 0.005567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9126678661904934, 0.0, 0.0001726576505859], [-0.0028817408494622, 5.7320674533072875, -3.030388523347716], [0.0, 0.0, 6.13376663]], "pbc": [true, true, true], "a": 3.9126678699999995, "b": 6.48381525, "c": 6.13376663,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9126678661904934,0.0,0.0001726576505858705],[-0.002881740849462169,5.7320674533072875,-3.030388523347716],[0.0,0.0,6.13376663]],"pbc":[true,true,true],"a":3.9126678699999995,"b":6.48381525,"c":6.13376663,"alpha":117.864190220... | 0.005742 | 0.00868 | [
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cd-251023-295f6c40a2be49078694afcc49e3471f | Cs2 Cu1 O2 | Cs4 Cu2 O4 | I4/mmm | 139 | 0.002156 | 2025-10-27 20:55:18 | 1,064 | 1.897381 | 1.935276 | 3.178855 | 0.037894 | 1.243579 | 1.281474 | 1.281474 | -20.305902 | 0.11898 | 0.137086 | 0.618886 | -20.741631 | 0.00635 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.263389245006268, 0.0, -1.3114925613823705], [-0.404819279727774, 4.244216768063285, -1.3134639007713649], [0.0, 0.0, 7.60932863]], "pbc": [true, true, true], "a": 4.460549359999999, "b": 4.46121531, "c": 7.60932863, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.263389245006268,0.0,-1.3114925613823705],[-0.404819279727774,4.244216768063285,-1.3134639007713649],[0.0,0.0,7.60932863]],"pbc":[true,true,true],"a":4.460549359999999,"b":4.46121531,"c":7.60932863,"alpha":107.12266574000002,"... | 0.291651 | 0.618886 | [
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cd-251023-7d93c7d0a677411aa1f8188e88e2ea24 | Cs2 Hf2 N2 O2 | Cs2 Hf2 N2 O2 | P4/nmm | 129 | null | 2025-10-27 21:29:42 | 1,064 | 2.295224 | 2.292717 | 2.086435 | 0.002506 | 0.206282 | 0.208788 | 0.208788 | -63.995091 | 0.012308 | 0.012343 | 0.003571 | -63.90987 | 0.008944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.131579023674002, 0.0, -0.0110871842319617], [-4.7389116044e-06, 4.106354742637843, -0.000623657898064], [0.0, 0.0, 10.07484201]], "pbc": [true, true, true], "a": 4.1315938999999995, "b": 4.106354789999999, "c": 10.074... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.131579023674002,0.0,-0.01108718423196169],[-4.738911604363032e-6,4.106354742637843,-0.0006236578980640276],[0.0,0.0,10.07484201]],"pbc":[true,true,true],"a":4.1315938999999995,"b":4.106354789999999,"c":10.07484201,"alpha":90.... | 0.009407 | 0.012343 | [
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cd-251023-37f63e8ea02a429a9b9597e1062be126 | Na3 Te1 O3 F1 | Na9 Te3 O9 F3 | R3m | 160 | 0.000184 | 2025-10-27 20:25:50 | 1,064 | 4.192065 | 4.199683 | 4.171408 | 0.007618 | 0.028275 | 0.020656 | 0.028275 | -0.26792 | 3.959445 | 3.895913 | 3.964788 | -38.336197 | 0.10704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.88604296208291, 0.0, 0.0337740856421775], [-0.0239091798087833, 4.894485573369309, 0.0208783987132158], [0.0, 0.0, 4.88915323]], "pbc": [true, true, true], "a": 4.88615969, "b": 4.8945885, "c": 4.88915323, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.88604296208291,0.0,0.03377408564217755],[-0.023909179808783283,4.894485573369309,0.02087839871321576],[0.0,0.0,4.88915323]],"pbc":[true,true,true],"a":4.88615969,"b":4.8945885,"c":4.88915323,"alpha":89.75559789,"beta":89.6039... | 3.940049 | 3.964788 | [
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cd-251023-6bdae1c774654789a69ec18c1c5910ac | K3 Te1 O3 F1 | K9 Te3 O9 F3 | R3m | 160 | -0.000574 | 2025-10-27 22:36:46 | 1,064 | 1.752487 | 1.752173 | 1.752116 | 0.000314 | 0.000057 | 0.000371 | 0.000371 | -37.429016 | 0.002996 | 0.002968 | 0.002996 | -37.806252 | 0.006765 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.49282036668318, 0.0, -0.0125352026095652], [0.0005129019922712, 5.5021688199436065, -0.0088180698714816], [0.0, 0.0, 5.48192334]], "pbc": [true, true, true], "a": 5.49283467, "b": 5.50217591, "c": 5.48192334, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.49282036668318,0.0,-0.012535202609565204],[0.000512901992271229,5.5021688199436065,-0.008818069871481577],[0.0,0.0,5.48192334]],"pbc":[true,true,true],"a":5.49283467,"b":5.50217591,"c":5.48192334,"alpha":90.09182520000002,"be... | 0.002987 | 0.002996 | [
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cd-251023-e2f6b6b650754820901faa0e62f58be6 | Hf2 N2 F2 | Hf4 N4 F4 | C2/m | 12 | 0.000152 | 2025-10-27 20:25:53 | 1,064 | 5.317384 | 4.879476 | 6.545381 | 0.437908 | 1.665905 | 1.227997 | 1.665905 | -46.701133 | 3.825424 | 4.010472 | 4.820789 | -55.90419 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.691172800674468, 0.0, -1.3148664820155], [0.3808436177183437, 3.6691610909307553, 1.2981558866305616], [0.0, 0.0, 6.01076632]], "pbc": [true, true, true], "a": 3.9183709, "b": 3.91062574, "c": 6.01076632, "alpha": 70.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.691172800674468,0.0,-1.3148664820155],[0.38084361771834374,3.6691610909307553,1.2981558866305616],[0.0,0.0,6.01076632]],"pbc":[true,true,true],"a":3.9183709,"b":3.91062574,"c":6.01076632,"alpha":70.61245696,"beta":109.6068733... | 4.218895 | 4.820789 | [
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cd-251023-b8125179a0564628aec5968e596278ec | Ta1 Nb1 O4 F2 | Ta1 Nb1 O4 F2 | Pm | 6 | null | 2025-10-27 20:05:59 | 1,064 | 2.492217 | 2.174643 | 2.015124 | 0.317574 | 0.159519 | 0.477093 | 0.477093 | -68.322762 | 0.012078 | 0.00853 | 0.004938 | -68.440453 | 0.006489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8593493483051002, 0.0, -0.0350429189456578], [-0.0001158718353033, 5.685066947793916, 0.0006829806339898], [0.0, 0.0, 5.70278464]], "pbc": [true, true, true], "a": 3.85950844, "b": 5.68506699, "c": 5.70278464, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8593493483051002,0.0,-0.035042918945657794],[-0.00011587183530326421,5.685066947793916,0.0006829806339897818],[0.0,0.0,5.70278464]],"pbc":[true,true,true],"a":3.85950844,"b":5.68506699,"c":5.70278464,"alpha":89.99311672,"beta... | 0.008515 | 0.012078 | [
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cd-251023-6c2f0a840c864d09907f76127e14dca8 | K2 Na1 Mo1 O3 F3 | K6 Na3 Mo3 O9 F9 | R3m | 160 | -0.001567 | 2025-10-27 22:28:37 | 1,064 | 1.923286 | 1.685736 | 1.923442 | 0.23755 | 0.237706 | 0.000156 | 0.237706 | -58.973432 | 0.005303 | 0.002047 | 0.005303 | -54.348717 | 0.01233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.218005539010311, 0.0, 3.0150667653237324], [1.7377805158009858, 4.99527904723461, 3.007866761779299], [0.0, 0.0, 6.02997926]], "pbc": [true, true, true], "a": 6.02645911, "b": 6.08440271, "c": 6.02997926, "alpha": 60.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.218005539010311,0.0,3.0150667653237324],[1.7377805158009858,4.99527904723461,3.007866761779299],[0.0,0.0,6.02997926]],"pbc":[true,true,true],"a":6.02645911,"b":6.08440271,"c":6.02997926,"alpha":60.37264422,"beta":59.97982875,... | 0.004218 | 0.005303 | [
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cd-251023-7ab800e80ad643ddb06e7016d7b41388 | Na1 La1 Hf2 O6 | Na1 La1 Hf2 O6 | P1 | 1 | 0.004856 | 2025-10-27 22:22:27 | 1,064 | 2.655164 | 2.279877 | 2.49994 | 0.375287 | 0.220063 | 0.155224 | 0.375287 | -72.641552 | 1.427934 | 2.356531 | 2.07415 | -88.587929 | 0.171837 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.107204604825398, 0.0, -0.0017555164037252], [0.0024986834641426, 5.7835429599931105, -0.0047006411422465], [0.0, 0.0, 5.78731099]], "pbc": [true, true, true], "a": 4.10720498, "b": 5.78354541, "c": 5.78731099, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.107204604825398,0.0,-0.001755516403725199],[0.0024986834641426182,5.7835429599931105,-0.0047006411422464926],[0.0,0.0,5.78731099]],"pbc":[true,true,true],"a":4.10720498,"b":5.78354541,"c":5.78731099,"alpha":90.04656779,"beta"... | 1.952872 | 2.356531 | [
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cd-251023-57eb1e8b015c4d4b87f6b6d3270cb1d6 | Cs4 K2 B2 O6 | Cs4 K2 B2 O6 | P2_1 | 4 | -0.00005 | 2025-10-27 21:57:09 | 1,064 | 1.727545 | 1.694464 | 1.712749 | 0.033081 | 0.018286 | 0.014796 | 0.033081 | -74.739904 | 0.003444 | 0.002626 | 0.003124 | -75.041039 | 0.015813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.537607468817724, 0.0, -2.2669540531888352], [-3.20037037831e-05, 6.042609439866397, -2.42977196698e-05], [0.0, 0.0, 8.80938128]], "pbc": [true, true, true], "a": 6.91949363, "b": 6.04260944, "c": 8.80938128, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.537607468817724,0.0,-2.2669540531888352],[-0.00003200370378306898,6.042609439866397,-0.000024297719669840687],[0.0,0.0,8.80938128]],"pbc":[true,true,true],"a":6.91949363,"b":6.04260944,"c":8.80938128,"alpha":90.00023039,"beta... | 0.003065 | 0.003444 | [
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cd-251023-5d3938e714294743af30e95f20bc6e3f | K3 Sb1 O4 | K3 Sb1 O4 | P-43m | 215 | 0.004521 | 2025-10-27 20:31:43 | 1,064 | 1.724534 | 1.724273 | 1.724563 | 0.000261 | 0.00029 | 0.000029 | 0.00029 | -39.238604 | 0.004204 | 0.004205 | 0.004204 | -39.767998 | 0.003725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.673267557721149, 0.0, 0.0410971990041942], [0.0024218753427505, 5.670348818700788, 0.0165541016262491], [0.0, 0.0, 5.67571738]], "pbc": [true, true, true], "a": 5.67341641, "b": 5.670373499999999, "c": 5.67571738, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.673267557721149,0.0,0.04109719900419419],[0.0024218753427504855,5.670348818700788,0.01655410162624909],[0.0,0.0,5.67571738]],"pbc":[true,true,true],"a":5.67341641,"b":5.670373499999999,"c":5.67571738,"alpha":89.83273033000002... | 0.004204 | 0.004205 | [
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cd-251023-18a27b2c88fb48cb81a5ad2262ed046a | Hf4 Te2 N4 | Hf4 Te2 N4 | P-1 | 2 | 0.000017 | 2025-10-27 21:11:12 | 1,064 | 4.536841 | 4.477469 | 4.642315 | 0.059372 | 0.164846 | 0.105474 | 0.164846 | -42.18774 | 8.058823 | 5.451204 | 4.942114 | -94.17099 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6923210929895514, 0.0, -0.0002275294657005], [0.0001406625145743, 3.449307452739052, 2.277211032201478], [0.0, 0.0, 15.21680154]], "pbc": [true, true, true], "a": 3.6923211000000005, "b": 4.13320844, "c": 15.21680154,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6923210929895514,0.0,-0.0002275294657004584],[0.00014066251457429992,3.449307452739052,2.277211032201478],[0.0,0.0,15.21680154]],"pbc":[true,true,true],"a":3.6923211000000005,"b":4.13320844,"c":15.21680154,"alpha":56.56745903... | 6.150714 | 8.058823 | [
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cd-251023-50a2cf6f040a4da0addbb6307cd7e1a1 | Cs6 Ge2 N1 O3 | Cs6 Ge2 N1 O3 | Pm | 6 | null | 2025-10-27 20:53:15 | 1,064 | 1.585363 | 1.915731 | 2.205143 | 0.330368 | 0.289413 | 0.619781 | 0.619781 | -47.556239 | 0.38272 | 0.749349 | 0.590302 | -48.288471 | 0.014213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.633847316128724, 0.0, -0.0098852157484567], [-0.0078360454261839, 9.621207956821124, -4.204610916180045], [0.0, 0.0, 11.1694054]], "pbc": [true, true, true], "a": 4.633857859999999, "b": 10.499831279999999, "c": 11.16... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.633847316128724,0.0,-0.009885215748456735],[-0.00783604542618385,9.621207956821124,-4.204610916180045],[0.0,0.0,11.1694054]],"pbc":[true,true,true],"a":4.633857859999999,"b":10.499831279999999,"c":11.1694054,"alpha":113.60603... | 0.574123 | 0.749349 | [
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cd-251023-014c8f6858b34ceb801309d6a982be8e | K2 Ti2 O3 F4 | K2 Ti2 O3 F4 | Pm | 6 | 0.000449 | 2025-10-27 21:49:19 | 1,064 | 1.927133 | 1.818876 | 1.824669 | 0.108256 | 0.005793 | 0.102464 | 0.108256 | -72.778671 | 0.006357 | 0.003299 | 0.004056 | -74.258293 | 0.011577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8682323190096985, 0.0, 0.0021562793367402], [0.0101433549538673, 5.861467251734003, -2.8408047791282334], [0.0, 0.0, 8.04093302]], "pbc": [true, true, true], "a": 3.8682329200000005, "b": 6.513606759999999, "c": 8.040... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8682323190096985,0.0,0.002156279336740215],[0.010143354953867263,5.861467251734003,-2.8408047791282334],[0.0,0.0,8.04093302]],"pbc":[true,true,true],"a":3.8682329200000005,"b":6.513606759999999,"c":8.04093302,"alpha":115.8574... | 0.00457 | 0.006357 | [
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cd-251023-0f8ce75e6d244d96b226cd1aa6a314bf | Cs6 As2 O6 | Cs6 As2 O6 | Pc | 7 | -0.001214 | 2025-10-27 23:32:08 | 1,064 | 1.917301 | 1.902926 | 1.899322 | 0.014374 | 0.003605 | 0.017979 | 0.017979 | -64.975819 | 0.00652 | 0.005386 | 0.00487 | -64.987747 | 0.030012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.562101536566097, 0.0, 0.0060331681109224], [-0.358132465031213, 6.731657855931562, 0.0037119638544936], [0.0, 0.0, 9.00271439]], "pbc": [true, true, true], "a": 6.5621043100000005, "b": 6.74117869, "c": 9.00271439, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.562101536566097,0.0,0.006033168110922402],[-0.35813246503121304,6.731657855931562,0.003711963854493621],[0.0,0.0,9.00271439]],"pbc":[true,true,true],"a":6.5621043100000005,"b":6.74117869,"c":9.00271439,"alpha":89.968450639999... | 0.005592 | 0.00652 | [
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cd-251023-f1fae8d9374449e39a4e3e89dd29d4d7 | Cs3 Ta3 O6 F6 | Cs3 Ta3 O6 F6 | P-62m | 189 | -0.000627 | 2025-10-27 23:03:13 | 1,064 | 1.979097 | 1.801807 | 1.801807 | 0.177291 | 0 | 0.177291 | 0.177291 | -132.865343 | 0.005028 | 0.002608 | 0.002608 | -133.448547 | 0.01174 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.924709636405785, 0.0, -0.0003266599042814], [0.0185386597000342, 8.643615996055276, -5.000994178704378], [0.0, 0.0, 10.02407905]], "pbc": [true, true, true], "a": 3.92470965, "b": 9.98610955, "c": 10.02407905, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.924709636405785,0.0,-0.00032665990428144235],[0.018538659700034193,8.643615996055276,-5.000994178704378],[0.0,0.0,10.02407905]],"pbc":[true,true,true],"a":3.92470965,"b":9.98610955,"c":10.02407905,"alpha":120.05261369000002,"... | 0.003415 | 0.005028 | [
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cd-251023-a673c76bc20e45e48e89402fb3404d05 | Ca1 Nb1 O1 F5 | Ca1 Nb1 O1 F5 | P1 | 1 | 0.000198 | 2025-10-27 23:58:34 | 1,064 | 1.700119 | 1.688817 | 1.670779 | 0.011302 | 0.018038 | 0.02934 | 0.02934 | -52.398104 | 0.002117 | 0.002072 | 0.001915 | -52.833672 | 0.006092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.071829740237354, 0.0, 0.0262712164319717], [0.0628946243749735, 4.724246715563571, -2.718084114188278], [0.0, 0.0, 5.55540554]], "pbc": [true, true, true], "a": 5.07189778, "b": 5.45072876, "c": 5.55540554, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.071829740237354,0.0,0.02627121643197171],[0.06289462437497352,4.724246715563571,-2.718084114188278],[0.0,0.0,5.55540554]],"pbc":[true,true,true],"a":5.07189778,"b":5.45072876,"c":5.55540554,"alpha":119.91167338,"beta":89.7032... | 0.002035 | 0.002117 | [
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cd-251023-629cdce190544321b6fd499e9219524f | Tl6 Ge2 O8 | Tl6 Ge2 O8 | P2_1 | 4 | 0.004025 | 2025-10-27 23:57:11 | 1,064 | 2.49722 | 3.151841 | 2.465063 | 0.654621 | 0.686778 | 0.032157 | 0.686778 | -56.153385 | 3.186724 | 2.3821 | 2.264384 | -79.307228 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.709733088041982, 0.0, -0.0011307081029868], [0.0177541528653595, 8.289095266108344, 0.0125366675332842], [0.0, 0.0, 7.34179935]], "pbc": [true, true, true], "a": 5.7097332, "b": 8.289123760000003, "c": 7.34179935, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.709733088041982,0.0,-0.0011307081029868211],[0.017754152865359515,8.289095266108344,0.012536667533284234],[0.0,0.0,7.34179935]],"pbc":[true,true,true],"a":5.7097332,"b":8.289123760000003,"c":7.34179935,"alpha":89.91334447,"be... | 2.611069 | 3.186724 | [
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cd-251023-df0ff80e914746c5ba7c8884869bd80d | null | null | null | null | 0.000988 | 2025-10-27 23:10:09 | 1,064 | 3.336458 | 5.664678 | 5.875885 | 2.32822 | 0.211206 | 2.539427 | 2.539427 | -74.741899 | 0.522545 | 5.136037 | 5.367217 | -87.542137 | null | {} | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.683359165380139,0.0,-0.002990260232196821],[-0.0015627315487958097,7.1048015674600045,0.21208189591820809],[0.0,0.0,7.19231253]],"pbc":[true,true,true],"a":4.68336012,"b":7.1079664099999995,"c":7.19231253,"alpha":88.29019996,... | 3.675267 | 5.367217 | [
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cd-251023-d7bd0bda802547f3a20d9703b947c66b | K2 Rb2 C2 O6 | K4 Rb4 C4 O12 | C2/c | 15 | -0.00022 | 2025-10-27 22:47:52 | 1,064 | 1.662078 | 1.661386 | 1.52102 | 0.000692 | 0.140366 | 0.141058 | 0.141058 | -73.016415 | 0.001384 | 0.001384 | 0.00069 | -73.410828 | 0.009657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.924635891862569, 0.0, -0.0669396971231152], [-2.949776065925412, 5.124597592134255, 0.1412431907497699], [0.0, 0.0, 7.0073973]], "pbc": [true, true, true], "a": 5.925014039999999, "b": 5.91461148, "c": 7.0073973, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.924635891862569,0.0,-0.06693969712311525],[-2.949776065925412,5.124597592134255,0.14124319074976993],[0.0,0.0,7.0073973]],"pbc":[true,true,true],"a":5.925014039999999,"b":5.91461148,"c":7.0073973,"alpha":88.63162473000001,"be... | 0.001153 | 0.001384 | [
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cd-251023-a3e61532d7f04daaa1628925cd969160 | Ba2 Te1 O5 | Ba2 Te1 O5 | P4/mmm | 123 | 0.002165 | 2025-10-27 22:56:13 | 1,064 | 1.998903 | 1.9624 | 1.962426 | 0.036503 | 0.000025 | 0.036478 | 0.036503 | -48.089352 | 0.003827 | 0.003745 | 0.003745 | -48.12804 | 0.002027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9706925212656934, 0.0, -0.0020296475392019], [0.0155145079580799, 6.104833279578937, -0.0082589580409493], [0.0, 0.0, 6.10410433]], "pbc": [true, true, true], "a": 3.97069304, "b": 6.104858580000001, "c": 6.10410433, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9706925212656934,0.0,-0.002029647539201878],[0.015514507958079874,6.104833279578937,-0.00825895804094928],[0.0,0.0,6.10410433]],"pbc":[true,true,true],"a":3.97069304,"b":6.104858580000001,"c":6.10410433,"alpha":90.07751262,"b... | 0.003773 | 0.003827 | [
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cd-251023-5ac620f7aef64417a2e642de5e6f5c9a | Rb2 Li2 Hf4 O10 | Rb2 Li2 Hf4 O10 | P2/m | 10 | 0.000218 | 2025-10-27 22:53:23 | 1,064 | 2.109979 | 2.042843 | 2.023316 | 0.067136 | 0.019527 | 0.086663 | 0.086663 | -148.422483 | 0.003649 | 0.002937 | 0.002768 | -148.641602 | 0.006778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.138375928669816, 0.0, 0.0004201721629354], [4.63359187123e-05, 6.777583695029119, -2.049440889596717], [0.0, 0.0, 8.33725857]], "pbc": [true, true, true], "a": 4.13837595, "b": 7.080667249999999, "c": 8.33725857, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.138375928669816,0.0,0.0004201721629353899],[0.00004633591871231748,6.777583695029119,-2.049440889596717],[0.0,0.0,8.33725857]],"pbc":[true,true,true],"a":4.13837595,"b":7.080667249999999,"c":8.33725857,"alpha":106.8245388,"be... | 0.003118 | 0.003649 | [
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cd-251023-1dcfd65c1bda403999a7c5646415c46a | K1 Hf2 Bi1 O6 | K2 Hf4 Bi2 O12 | Amm2 | 38 | -0.000249 | 2025-10-27 23:54:33 | 1,064 | 2.263764 | 2.239917 | 2.239939 | 0.023848 | 0.000022 | 0.023826 | 0.023848 | -81.501716 | 0.005433 | 0.005156 | 0.005134 | -81.574196 | 0.005736 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.103799031626466, 0.0, -0.0076059362767095], [0.0120964889084778, 5.9264906081001545, 0.0269283133410817], [0.0, 0.0, 5.93430365]], "pbc": [true, true, true], "a": 4.103806080000001, "b": 5.926564129999999, "c": 5.9343... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.103799031626466,0.0,-0.007605936276709525],[0.012096488908477821,5.9264906081001545,0.026928313341081686],[0.0,0.0,5.93430365]],"pbc":[true,true,true],"a":4.103806080000001,"b":5.926564129999999,"c":5.93430365,"alpha":89.7396... | 0.005241 | 0.005433 | [
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cd-251023-4f88d4ddc1234ab79792f510b0773819 | Rb6 Ta2 O8 | Rb6 Ta2 O8 | P2_1/m | 11 | -0.000652 | 2025-10-27 23:10:10 | 1,064 | 1.688876 | 1.69077 | 1.688936 | 0.001894 | 0.001835 | 0.000059 | 0.001894 | -104.243154 | 0.001806 | 0.001833 | 0.001806 | -104.878067 | 0.011488 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.351202668941472, 0.0, 0.0161549860028419], [-0.0967702210615029, 6.601023605156165, 0.0049195264299551], [0.0, 0.0, 8.45298745]], "pbc": [true, true, true], "a": 7.35122042, "b": 6.6017347200000005, "c": 8.45298745, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.351202668941472,0.0,0.016154986002841928],[-0.0967702210615029,6.601023605156165,0.004919526429955115],[0.0,0.0,8.45298745]],"pbc":[true,true,true],"a":7.35122042,"b":6.6017347200000005,"c":8.45298745,"alpha":89.95730393,"bet... | 0.001815 | 0.001833 | [
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cd-251023-e8e2ebb9f05d4e26bb4618676b8eeefc | Cs4 Na2 B2 O6 | Cs4 Na2 B2 O6 | P2_1/m | 11 | 0.000104 | 2025-10-27 23:54:04 | 1,064 | 1.663794 | 1.706904 | 1.763301 | 0.04311 | 0.056397 | 0.099507 | 0.099507 | -75.553868 | 0.003065 | 0.004511 | 0.005558 | -75.647346 | 0.01873 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.638920609955289, 0.0, 0.0010984235053083], [-0.0009898458632464, 7.002670111219877, -5.8699476492591485], [0.0, 0.0, 10.11184036]], "pbc": [true, true, true], "a": 4.63892074, "b": 9.137487350000002, "c": 10.11184036,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.638920609955289,0.0,0.0010984235053083287],[-0.0009898458632464414,7.002670111219877,-5.8699476492591485],[0.0,0.0,10.11184036]],"pbc":[true,true,true],"a":4.63892074,"b":9.137487350000002,"c":10.11184036,"alpha":129.97122604... | 0.004378 | 0.005558 | [
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cd-251023-6e7289df655a4575a6fd850d7410ffc0 | Cs2 Sr2 B2 O6 | Cs2 Sr2 B2 O6 | P2_1/m | 11 | 0.004711 | 2025-10-27 23:44:53 | 1,064 | 1.71263 | 1.725689 | 1.717848 | 0.013059 | 0.007841 | 0.005218 | 0.013059 | -77.687684 | 0.001635 | 0.001912 | 0.001659 | -77.745399 | 0.007087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.856612021214558, 0.0, -0.0024976677063509], [-1.334206289226427, 6.637261937098569, -0.0240407138498394], [0.0, 0.0, 9.16627602]], "pbc": [true, true, true], "a": 3.85661283, "b": 6.770076100000001, "c": 9.16627602, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.856612021214558,0.0,-0.0024976677063509025],[-1.334206289226427,6.637261937098569,-0.024040713849839364],[0.0,0.0,9.16627602]],"pbc":[true,true,true],"a":3.85661283,"b":6.770076100000001,"c":9.16627602,"alpha":90.20345921,"be... | 0.001735 | 0.001912 | [
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cd-251023-079fe0e6d061422786d8c81b7169b2ad | K2 Nb2 Te2 O12 | K1 Nb1 Te1 O6 | P312 | 149 | 0.000005 | 2025-10-27 22:48:20 | 1,064 | 2.187319 | 2.187136 | 1.943378 | 0.000183 | 0.243758 | 0.243941 | 0.243941 | -120.100419 | 0.008115 | 0.008116 | 0.004297 | -120.444748 | 0.002783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.383416143342679, 0.0, -0.0009659321137915], [-2.692095620182071, 4.6601090522886075, -0.0066852564119362], [0.0, 0.0, 11.94765303]], "pbc": [true, true, true], "a": 5.383416229999999, "b": 5.38182496, "c": 11.94765303... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.383416143342679,0.0,-0.0009659321137915306],[-2.692095620182071,4.6601090522886075,-0.0066852564119361715],[0.0,0.0,11.94765303]],"pbc":[true,true,true],"a":5.383416229999999,"b":5.38182496,"c":11.94765303,"alpha":90.07117234... | 0.006842 | 0.008116 | [
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cd-251023-6a5d2cc5ffba425f86a0339c490ee0ee | Bi4 O7 | Bi4 O7 | Pmm2 | 25 | 0.001225 | 2025-10-28 00:10:59 | 1,064 | 2.886706 | 2.864008 | 3.01303 | 0.022699 | 0.149022 | 0.126324 | 0.149022 | -62.36873 | 0.045536 | 0.041707 | 0.133603 | -62.448235 | 0.004394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122855182029689, 0.0, -0.0018564650025128], [0.0057073035028181, 5.699362145224921, -0.0073249934742781], [0.0, 0.0, 7.32807673]], "pbc": [true, true, true], "a": 4.1228556, "b": 5.699369709999999, "c": 7.32807673, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.122855182029689,0.0,-0.0018564650025128364],[0.005707303502818139,5.699362145224921,-0.007324993474278069],[0.0,0.0,7.32807673]],"pbc":[true,true,true],"a":4.1228556,"b":5.699369709999999,"c":7.32807673,"alpha":90.0736382,"be... | 0.073616 | 0.133603 | [
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cd-251023-e113738c62bc47089dca3a68fdd40014 | K6 As2 O6 | K6 As2 O6 | P2_1 | 4 | 0.000567 | 2025-10-28 00:02:56 | 1,064 | 1.742846 | 1.787349 | 1.767462 | 0.044502 | 0.019887 | 0.024616 | 0.044502 | -66.561658 | 0.00373 | 0.004028 | 0.004696 | -67.302475 | 0.04052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7502614203933, 0.0, 0.0377085588114518], [0.0158269868786704, 6.88633608568681, -1.1873693816033315], [0.0, 0.0, 8.0909032]], "pbc": [true, true, true], "a": 5.75038506, "b": 6.98796975, "c": 8.0909032, "alpha": 99.78... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.7502614203933,0.0,0.03770855881145183],[0.015826986878670447,6.88633608568681,-1.1873693816033315],[0.0,0.0,8.0909032]],"pbc":[true,true,true],"a":5.75038506,"b":6.98796975,"c":8.0909032,"alpha":99.78294775,"beta":89.62427616... | 0.004151 | 0.004696 | [
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cd-251023-d98b8a59d6e04a219287105c10166a18 | K1 Sr1 Ta2 O6 | K1 Sr1 Ta2 O6 | P4/mmm | 123 | 0.000508 | 2025-10-27 23:13:29 | 1,064 | 2.079302 | 1.987054 | 1.987131 | 0.092248 | 0.000077 | 0.092172 | 0.092248 | -84.164701 | 0.024455 | 0.050829 | 0.050877 | -84.286797 | 0.004367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.042709749771326, 0.0, 4.29991138895e-05], [4.60379082601e-05, 5.725433457559979, -0.0007735400590182], [0.0, 0.0, 5.72593647]], "pbc": [true, true, true], "a": 4.04270975, "b": 5.725433510000001, "c": 5.72593647, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.042709749771326,0.0,0.000042999113889542484],[0.000046037908260143304,5.725433457559979,-0.0007735400590182257],[0.0,0.0,5.72593647]],"pbc":[true,true,true],"a":4.04270975,"b":5.725433510000001,"c":5.72593647,"alpha":90.00774... | 0.042054 | 0.050877 | [
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cd-251023-90ed1d1680944c4eb8eeb01ba3b1f1b3 | Sr2 Si2 O6 | Sr2 Si2 O6 | P1 | 1 | 0.005736 | 2025-10-27 22:44:51 | 1,064 | 1.72537 | 1.735829 | 1.748457 | 0.010459 | 0.012628 | 0.023087 | 0.023087 | -73.508558 | 0.001333 | 0.001383 | 0.001401 | -73.575783 | 0.006916 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.481310847049829, 0.0, 0.0001626076992141], [0.020561813741383, 4.959835415155828, -2.203856132018342], [0.0, 0.0, 6.72126129]], "pbc": [true, true, true], "a": 4.48131085, "b": 5.4274646, "c": 6.72126129, "alpha": 113... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.481310847049829,0.0,0.00016260769921406807],[0.020561813741383043,4.959835415155828,-2.203856132018342],[0.0,0.0,6.72126129]],"pbc":[true,true,true],"a":4.48131085,"b":5.4274646,"c":6.72126129,"alpha":113.95733657,"beta":89.9... | 0.001372 | 0.001401 | [
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cd-251023-e7d0f0b19b4b4fa9ae089b091290f701 | Ba4 Si2 O8 | Ba8 Si4 O16 | Ama2 | 40 | 0.004207 | 2025-10-27 23:22:19 | 1,064 | 1.878644 | 1.870001 | 1.859221 | 0.008643 | 0.01078 | 0.019423 | 0.019423 | -98.784755 | 0.002129 | 0.002139 | 0.002071 | -98.791443 | 0.005007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9351550539015605, 0.0, -0.002301157753242], [2.7859728139729447, 5.248140808851119, 0.0023348510055503], [0.0, 0.0, 8.01276497]], "pbc": [true, true, true], "a": 5.9351555, "b": 5.941770100000001, "c": 8.01276497, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.9351550539015605,0.0,-0.002301157753242044],[2.7859728139729447,5.248140808851119,0.002334851005550274],[0.0,0.0,8.01276497]],"pbc":[true,true,true],"a":5.9351555,"b":5.941770100000001,"c":8.01276497,"alpha":89.97748530999999... | 0.002113 | 0.002139 | [
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cd-251023-91e9f55f18da4493804b4082975215f9 | Li1 Hf2 N3 | Li2 Hf4 N6 | Imm2 | 44 | 0.000022 | 2025-10-27 23:00:00 | 1,064 | 3.871175 | 4.420853 | 3.971419 | 0.549679 | 0.449434 | 0.100244 | 0.549679 | -53.633088 | 0.56727 | 0.560932 | 0.229062 | -56.407013 | 0.136451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0857624604541605, 0.0, -0.9268958807962357], [-0.5080501752331134, 3.971770121803454, -1.6913794471846162], [0.0, 0.0, 5.58532066]], "pbc": [true, true, true], "a": 3.2219661599999996, "b": 4.34670419, "c": 5.58532066... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0857624604541605,0.0,-0.9268958807962357],[-0.5080501752331134,3.971770121803454,-1.6913794471846162],[0.0,0.0,5.58532066]],"pbc":[true,true,true],"a":3.2219661599999996,"b":4.34670419,"c":5.58532066,"alpha":112.89960997,"bet... | 0.452421 | 0.56727 | [
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cd-251023-8c530b651a354c19bbc4d3adab83344c | Li2 Ca2 B2 O6 | Li1 Ca1 B1 O3 | P-6 | 174 | 0.003935 | 2025-10-27 23:26:34 | 1,064 | 1.726587 | 1.726761 | 1.726442 | 0.000174 | 0.000319 | 0.000145 | 0.000319 | -82.502541 | 0.001564 | 0.001477 | 0.001477 | -82.403717 | 0.000768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2823794098682395, 0.0, -0.0076222738638808], [0.0064945159021811, 4.984304017969229, 0.0017884894313916], [0.0, 0.0, 8.63279141]], "pbc": [true, true, true], "a": 3.2823882600000003, "b": 4.9843085700000005, "c": 8.63... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2823794098682395,0.0,-0.007622273863880829],[0.006494515902181051,4.984304017969229,0.001788489431391645],[0.0,0.0,8.63279141]],"pbc":[true,true,true],"a":3.2823882600000003,"b":4.9843085700000005,"c":8.63279141,"alpha":89.97... | 0.001506 | 0.001564 | [
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cd-251023-002246a35070432b9de0c68428018f83 | Ba2 Nb2 O7 | Ba4 Nb4 O14 | C2 | 5 | 0.000252 | 2025-10-27 23:20:17 | 1,064 | 2.241571 | 2.301335 | 2.163197 | 0.059764 | 0.138138 | 0.078374 | 0.138138 | -89.670464 | 0.006313 | 0.00654 | 0.004761 | -89.618172 | 0.00309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9755795319913023, 0.0, -1.1166656095365646], [0.0011493889567984, 6.287941516402289, 0.0070019781184822], [0.0, 0.0, 7.62061046]], "pbc": [true, true, true], "a": 4.12942789, "b": 6.287945519999999, "c": 7.62061046, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9755795319913023,0.0,-1.1166656095365646],[0.0011493889567984366,6.287941516402289,0.007001978118482205],[0.0,0.0,7.62061046]],"pbc":[true,true,true],"a":4.12942789,"b":6.287945519999999,"c":7.62061046,"alpha":89.93619794,"be... | 0.005871 | 0.00654 | [
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cd-251023-af68d14171b74e0b8ee895cc5aa8bd98 | Cs4 Ta4 O12 | Cs4 Ta4 O12 | Pna2_1 | 33 | 0.001086 | 2025-10-27 23:30:37 | 1,064 | 1.744736 | 1.744278 | 1.680269 | 0.000459 | 0.064009 | 0.064468 | 0.064468 | -162.201735 | 0.002293 | 0.002007 | 0.001845 | -162.331558 | 0.018242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.621482910752499, 0.0, 0.0003224427743141], [0.0009733244941562, 7.742434924273371, 0.0015962415113384], [0.0, 0.0, 12.11840146]], "pbc": [true, true, true], "a": 5.62148292, "b": 7.74243515, "c": 12.11840146, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.621482910752499,0.0,0.00032244277431414247],[0.0009733244941561526,7.742434924273371,0.0015962415113383538],[0.0,0.0,12.11840146]],"pbc":[true,true,true],"a":5.62148292,"b":7.74243515,"c":12.11840146,"alpha":89.98818745,"beta... | 0.002048 | 0.002293 | [
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cd-251023-9f6419120ee34400992d0dc3dcbae5b1 | Cs2 Na1 Ta1 O4 | Cs2 Na1 Ta1 O4 | P1 | 1 | 0.00148 | 2025-10-28 00:07:50 | 1,064 | 1.802971 | 1.813892 | 1.803054 | 0.010921 | 0.010838 | 0.000083 | 0.010921 | -52.641095 | 0.002135 | 0.002205 | 0.002135 | -52.606022 | 0.018374 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.137274920862682, 0.0, -0.4316618172564388], [-3.0518143302227196, 4.626131564094617, -2.921066385705758], [0.0, 0.0, 6.33097014]], "pbc": [true, true, true], "a": 6.15243654, "b": 6.26476598, "c": 6.33097014, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.137274920862682,0.0,-0.43166181725643876],[-3.0518143302227196,4.626131564094617,-2.921066385705758],[0.0,0.0,6.33097014]],"pbc":[true,true,true],"a":6.15243654,"b":6.26476598,"c":6.33097014,"alpha":117.79238275000002,"beta":... | 0.002159 | 0.002205 | [
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cd-251023-39c6d0f299a0426cae72ad5428744ae9 | Cs4 Be2 Si2 O8 | Cs4 Be2 Si2 O8 | P2/c | 13 | 0.001335 | 2025-10-27 23:43:01 | 1,064 | 1.662047 | 1.662829 | 1.666104 | 0.000782 | 0.003274 | 0.004056 | 0.004056 | -99.488801 | 0.001113 | 0.001263 | 0.00132 | -99.395111 | 0.005585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.551331395679684, 0.0, 0.1955850447469605], [0.0103699183003325, 6.540596678236278, 0.0428834651053817], [0.0, 0.0, 10.87239826]], "pbc": [true, true, true], "a": 4.55553191, "b": 6.54074548, "c": 10.87239826, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.551331395679684,0.0,0.1955850447469605],[0.01036991830033251,6.540596678236278,0.04288346510538165],[0.0,0.0,10.87239826]],"pbc":[true,true,true],"a":4.55553191,"b":6.54074548,"c":10.87239826,"alpha":89.62434570000002,"beta":... | 0.001232 | 0.00132 | [
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cd-251023-c8ae3f3b5e354a148ba514e57ae82320 | K2 Na4 As2 O8 | K2 Na4 As2 O8 | I-42m | 121 | -0.000008 | 2025-10-27 23:17:53 | 1,064 | 1.676605 | 1.676873 | 1.673321 | 0.000268 | 0.003552 | 0.003284 | 0.003552 | -83.998943 | 0.001998 | 0.001998 | 0.001912 | -83.788536 | 0.003717 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.590792415336862, 0.0, 0.0010288264776953], [0.3494727395122583, 5.578745251447239, -0.0008145789038639], [0.0, 0.0, 8.15274753]], "pbc": [true, true, true], "a": 5.590792510000001, "b": 5.5896807100000006, "c": 8.1527... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.590792415336862,0.0,0.0010288264776952914],[0.3494727395122583,5.578745251447239,-0.0008145789038639155],[0.0,0.0,8.15274753]],"pbc":[true,true,true],"a":5.590792510000001,"b":5.5896807100000006,"c":8.15274753,"alpha":90.0083... | 0.001969 | 0.001998 | [
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cd-251023-328ef0b361b3413b8ce6855a7938590b | Cs4 Na2 Mo2 O9 | Cs4 Na2 Mo2 O9 | P-1 | 2 | 0.002015 | 2025-10-28 00:06:56 | 1,064 | 1.927272 | 1.981897 | 1.936465 | 0.054625 | 0.045432 | 0.009193 | 0.054625 | -104.626123 | 0.013257 | 0.028533 | 0.01402 | -94.554878 | 0.018337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.385690722331627, 0.0, 0.2545807234815975], [0.5171296067663839, 7.384399865880753, 3.170042130942195], [0.0, 0.0, 8.4742511]], "pbc": [true, true, true], "a": 6.39076344, "b": 8.0526984, "c": 8.4742511, "alpha": 66.81... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.385690722331627,0.0,0.25458072348159755],[0.5171296067663839,7.384399865880753,3.170042130942195],[0.0,0.0,8.4742511]],"pbc":[true,true,true],"a":6.39076344,"b":8.0526984,"c":8.4742511,"alpha":66.81744149,"beta":87.71697674,"... | 0.018604 | 0.028533 | [
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cd-251023-243789b40cae4a42b7f0e8384b63bd28 | Li1 Nb1 Sb2 O8 | Li2 Nb2 Sb4 O16 | Cmmm | 65 | 0.002214 | 2025-10-27 23:41:39 | 1,064 | 2.374433 | 2.38345 | 2.442901 | 0.009017 | 0.059451 | 0.068468 | 0.068468 | -81.650276 | 0.011455 | 0.011475 | 0.008064 | -81.710197 | 0.003235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7828055580743145, 0.0, -0.0009377235034337], [0.155528642751943, 4.797759233362977, -0.004072717303235], [0.0, 0.0, 6.22587483]], "pbc": [true, true, true], "a": 4.78280565, "b": 4.80028118, "c": 6.22587483, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.7828055580743145,0.0,-0.0009377235034336604],[0.155528642751943,4.797759233362977,-0.004072717303234953],[0.0,0.0,6.22587483]],"pbc":[true,true,true],"a":4.78280565,"b":4.80028118,"c":6.22587483,"alpha":90.04861164,"beta":90.... | 0.010332 | 0.011475 | [
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0.013697601826996355,
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0.03559288716047044,
-0.065... | 0 | 0 | 0.063386 | 0.01132 | 0.062597 | 0.011475 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b63c49f1750c4002b8c5f57297acabaf | Cs7 As2 O7 | Cs7 As2 O7 | P1 | 1 | -0.000225 | 2025-10-28 00:06:01 | 1,064 | 1.601057 | 1.831966 | 1.32832 | 0.230909 | 0.503646 | 0.272737 | 0.503646 | -72.766865 | 0.503074 | 0.332566 | 0.822091 | -73.71727 | 0.026533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.892944563037449, 0.0, -0.9045401000475561], [-3.868972152306531, 6.050781868678542, 0.346832558596965], [0.0, 0.0, 10.97804318]], "pbc": [true, true, true], "a": 6.95204125, "b": 7.19035462, "c": 10.97804318, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.892944563037449,0.0,-0.9045401000475561],[-3.868972152306531,6.050781868678542,0.34683255859696505],[0.0,0.0,10.97804318]],"pbc":[true,true,true],"a":6.95204125,"b":7.19035462,"c":10.97804318,"alpha":87.23521899000002,"beta":... | 0.552577 | 0.822091 | [
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0.009357961983707551,
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-0.147... | 0 | 0 | 0.129749 | 0.16396 | 0.133493 | 0.171551 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-fc06b8168ba44af0b87afcfff0c61332 | Na1 Sr1 Ta2 O6 | Na1 Sr1 Ta2 O6 | P4mm | 99 | 0.00104 | 2025-10-27 22:55:27 | 1,064 | 1.996459 | 1.910665 | 1.910508 | 0.085794 | 0.000157 | 0.085951 | 0.085951 | -84.322907 | 0.032407 | 0.059508 | 0.059513 | -84.31546 | 0.010727 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.02604305537638, 0.0, -0.000192950205224], [-0.0001301973536721, 5.690046797697873, -0.0006815062919767], [0.0, 0.0, 5.69005021]], "pbc": [true, true, true], "a": 4.02604306, "b": 5.690046840000002, "c": 5.69005021, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.02604305537638,0.0,-0.00019295020522399763],[-0.00013019735367209186,5.690046797697873,-0.0006815062919767254],[0.0,0.0,5.69005021]],"pbc":[true,true,true],"a":4.02604306,"b":5.690046840000002,"c":5.69005021,"alpha":90.006862... | 0.050476 | 0.059513 | [
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0.010935104056234199,
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0.010001... | 0 | 0 | 0.235888 | -0.021067 | 0.235994 | -0.020561 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-c14fdfafcf6545339e933205faa8111c | Li2 Cd1 O2 | Li2 Cd1 O2 | P-3m1 | 164 | -0.000284 | 2025-10-28 00:12:08 | 1,064 | 2.146129 | 2.14557 | 2.189583 | 0.000559 | 0.044013 | 0.043454 | 0.044013 | -22.098776 | 0.008434 | 0.008413 | 0.008677 | -22.29105 | 0.004293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3381864128577248, 0.0, 0.0024336995226165], [-1.6666497477568192, 2.8938202494838907, -0.0036822514215426], [0.0, 0.0, 5.48200818]], "pbc": [true, true, true], "a": 3.3381873000000004, "b": 3.33945064, "c": 5.48200818... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3381864128577248,0.0,0.0024336995226164502],[-1.6666497477568192,2.8938202494838907,-0.0036822514215425974],[0.0,0.0,5.48200818]],"pbc":[true,true,true],"a":3.3381873000000004,"b":3.33945064,"c":5.48200818,"alpha":90.06317731... | 0.008508 | 0.008677 | [
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0.08968074048338318,
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cd-251023-17f995b4770f42d99af47c7936812354 | Ca2 Ti2 O6 | Ca2 Ti2 O6 | P2_1/m | 11 | -0.001014 | 2025-10-28 00:25:30 | 1,064 | 1.952541 | 2.035391 | 2.043117 | 0.08285 | 0.007725 | 0.090575 | 0.090575 | -80.105662 | 0.004148 | 0.00425 | 0.005041 | -80.993484 | 0.00834 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.673109075626333, 0.0, -0.0015436708927132], [-0.00053878410603, 5.188853556252673, -2.0617273172735695], [0.0, 0.0, 8.03720422]], "pbc": [true, true, true], "a": 3.6731094, "b": 5.583450639999999, "c": 8.03720422, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.673109075626333,0.0,-0.0015436708927131552],[-0.0005387841060300258,5.188853556252673,-2.0617273172735695],[0.0,0.0,8.03720422]],"pbc":[true,true,true],"a":3.6731094,"b":5.583450639999999,"c":8.03720422,"alpha":111.66979174,"... | 0.00448 | 0.005041 | [
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0.010494631330082332,
0.02207051022591561,
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0.11237995606807301,
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-0.03... | 0 | 0 | 0.080933 | 0.007191 | 0.079386 | 0.012005 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-111b65b55b1e4f448561da5a6ea4aadb | Mg2 Te2 O6 | Mg2 Te2 O6 | P1 | 1 | 0.001752 | 2025-10-28 01:20:38 | 1,064 | 2.019535 | 1.93874 | 2.100005 | 0.080795 | 0.161265 | 0.080471 | 0.161265 | -56.656317 | 0.004531 | 0.003611 | 0.004738 | -56.585197 | 0.012599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.065801297655387, 0.0, -0.0376827547243522], [0.5881411211618732, 5.166808129783163, -0.0905728194825941], [0.0, 0.0, 7.49650562]], "pbc": [true, true, true], "a": 4.06597592, "b": 5.20096334, "c": 7.49650562, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.065801297655387,0.0,-0.03768275472435224],[0.5881411211618732,5.166808129783163,-0.09057281948259406],[0.0,0.0,7.49650562]],"pbc":[true,true,true],"a":4.06597592,"b":5.20096334,"c":7.49650562,"alpha":90.99783488000001,"beta":... | 0.004293 | 0.004738 | [
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0.04921577022841635,
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-0.024602... | 0 | 0 | 0.084385 | 0.083289 | 0.084433 | 0.083836 | crystal-diffusers | test_08-25_11-04/epoch=04-step=0080.ckpt |
cd-251023-e82e023802e34a3e81789cf784bec26a | Na4 Nb2 N2 O4 | Na8 Nb4 N4 O8 | Cmc2_1 | 36 | null | 2025-10-28 02:35:45 | 1,064 | 2.234855 | 2.054125 | 2.006918 | 0.18073 | 0.047207 | 0.227937 | 0.227937 | -82.695614 | 0.008793 | 0.005282 | 0.00441 | -82.369247 | 0.002997 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.554493120282213, 0.0, -0.0028471784963343], [-0.0017742864002983, 5.547359260089426, -3.22150378826112], [0.0, 0.0, 6.35938663]], "pbc": [true, true, true], "a": 5.554493850000001, "b": 6.414926699999999, "c": 6.35938... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.554493120282213,0.0,-0.002847178496334326],[-0.0017742864002982894,5.547359260089426,-3.22150378826112],[0.0,0.0,6.35938663]],"pbc":[true,true,true],"a":5.554493850000001,"b":6.414926699999999,"c":6.35938663,"alpha":120.14491... | 0.006161 | 0.008793 | [
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-0.04... | 0 | 0 | 0.119811 | -0.011716 | 0.119136 | -0.011037 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-8879f33b1bd648cfaae748a220dafc30 | Hf3 C1 N2 | Hf6 C2 N4 | Immm | 71 | -0.000002 | 2025-10-28 00:47:42 | 1,064 | 2.698048 | 2.784632 | 2.777626 | 0.086584 | 0.007006 | 0.079578 | 0.086584 | -65.180008 | 0.791368 | 0.503962 | 2.125466 | -65.034492 | 0.001851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0998273094334756, 0.0, -0.9342529778604315], [-0.560446964066549, 4.135496396885147, -1.8595210749291844], [0.0, 0.0, 5.61227857]], "pbc": [true, true, true], "a": 3.23755432, "b": 4.5688346300000005, "c": 5.61227857,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.0998273094334756,0.0,-0.9342529778604315],[-0.560446964066549,4.135496396885147,-1.8595210749291844],[0.0,0.0,5.61227857]],"pbc":[true,true,true],"a":3.23755432,"b":4.5688346300000005,"c":5.61227857,"alpha":114.01659216000002... | 1.140266 | 2.125466 | [
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0.2301061... | 0 | 0 | 0.288463 | 3.734316 | 0.28787 | 3.720947 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
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