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cd-251023-9ba6b425b30340f1837c2cecfbba020c | Li1 Sb1 Se2 | Li1 Sb1 Se2 | Pm | 6 | 0.006395 | 2026-02-01 19:08:19 | 1,064 | 5.814357 | 4.399773 | 5.424489 | 1.414584 | 1.024716 | 0.389868 | 1.414584 | -15.536117 | 1.873939 | 0.526686 | 2.030118 | -15.493279 | 0.023448 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.010204272060255, 0.001225764775371, 0.0019301865138013], [-0.0022463755482776, 5.872156682554518, -0.1607527917283823], [-0.000880978071067, 0.002003493608308, 4.031048780102608]], "pbc": [true, true, true], "a": 4.01... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.072091243784859,0.0,0.0028626562386297356],[-0.004094238859520094,5.875392052667598,-0.16663380534677952],[0.0,0.0,4.1157144]],"pbc":[true,true,true],"a":4.07209225,"b":5.87775598,"c":4.1157144,"alpha":91.62454738999999,"beta... | 1.476914 | 2.030118 | [
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0.04611... | 1 | 1 | 1.381599 | 1.074731 | 1.385167 | 1.058163 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3364258_Li3I8 | Li3 I8 | Li6 I16 | C2/m | 12 | 0.009195 | 2026-02-01 19:18:49 | 1,064 | 2.002085 | 0.786616 | 1.863249 | 1.215469 | 1.076633 | 0.138836 | 1.215469 | -24.564707 | 0.011988 | 0.462996 | 0.037381 | -24.283039 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.6406649544773035, -0.0856351534249907, -2.152710849813727], [-0.5380912414667546, 5.811235280173196, -2.155409349131633], [-0.3672828068641748, -0.1988953505671388, 8.516131490119323]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.883509061612342, 0.08422546161952377, -1.7457936998041492], [-0.5461200721220438, 5.84622177688514, -2.174864230867069], [0.20310634827418209, 0.004152969376375043, 8.997822091005244]], "pbc": [true, true, true], "a":... | 0.170788 | 0.462996 | [
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0.08618... | 1 | 1 | 0.073897 | -0.031839 | 0.131217 | -0.01755 | mattergen | mattergen_base |
mtgn_647420_Na2Bi2Sb1 | Na2 Bi2 Sb1 | Na4 Bi4 Sb2 | Cmmm | 65 | 0.007026 | 2026-02-01 19:48:42 | 1,064 | 3.374328 | 1.32716 | 4.632455 | 2.047168 | 3.305294 | 1.258126 | 3.305294 | -15.513408 | 2.957937 | 4.376637 | 1.45356 | -15.534463 | 0.010082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4509518542248157, 0.0005608460818665, -0.4631360991099256], [7.93636607833e-05, 3.3514462562086202, -0.0001118133918881], [-0.1822527813508722, -0.0001229079466546, 12.177985916833647]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.368783930747725, 0.00027590750086411086, -0.44438136034192266], [-0.00023593930668324467, 3.3538099462801845, -0.00019250025587823518], [-0.02444461137764159, -0.00040499429256779377, 12.830788016960897]], "pbc": [tru... | 2.929378 | 4.376637 | [
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0.002360... | 1 | 1 | 1.065184 | 2.829259 | 0.961356 | 2.766423 | mattergen | mattergen_base |
mtgn_1052177_Bi3Sb1 | Bi3 Sb1 | Bi3 Sb1 | Pmm2 | 25 | 0.001698 | 2026-02-01 21:27:33 | 1,064 | 7.787306 | 7.621766 | 2.875662 | 0.16554 | 4.746104 | 4.911644 | 4.911644 | -15.730757 | 7.235962 | 5.138717 | 11.549045 | -15.631111 | 0.004254 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.506198127808557, -0.0046558885236132, 0.0043205776285335], [0.0066760200823868, 4.7429261852448015, 0.0219111505710178], [-0.0045095084002229, -6.63372981097e-05, 6.425378098703966]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5354648397402615, -0.0050044124128903675, 0.0039186678543907845], [0.006354971423712867, 4.749682722959335, 0.022492788740192705], [-0.005140520673235105, 0.000540479703021532, 6.4532235768563195]], "pbc": [true, true... | 7.974575 | 11.549045 | [
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0.0274437335... | 1 | 1 | 0.597222 | 3.142331 | 0.561662 | 3.168664 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2877948_Tl3Hg1Sb2 | Tl3 Hg1 Sb2 | Tl3 Hg1 Sb2 | P1 | 1 | 0.003798 | 2026-02-01 20:56:51 | 1,064 | 5.229947 | 5.983887 | 5.228119 | 0.75394 | 0.755768 | 0.001828 | 0.755768 | -15.112323 | 3.610505 | 3.766949 | 3.445073 | -15.556628 | 0.085964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9159241656299635, -0.0261928922964786, 2.1160513460655404], [1.7708397778660747, 5.615219031238693, 2.4793863974012798], [-0.0327741429142398, -0.2891917388133375, 6.422002339759893]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.881351940001181, -0.002374403170685349, 2.1838972521490168], [1.7478244830220724, 5.981349859602326, 2.657529764769482], [-0.023752063648819526, -0.18802334169692786, 6.609589272814782]], "pbc": [true, true, true], "a... | 3.607509 | 3.766949 | [
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-0... | 1 | 1 | 2.213894 | 2.31825 | 2.138206 | 2.493927 | mattergen | mattergen_base |
mtgn_797576_Rb2Bi1Te2 | Rb2 Bi1 Te2 | Rb4 Bi2 Te4 | Immm | 71 | 0.005354 | 2026-02-01 21:26:04 | 1,064 | 3.60945 | 3.226165 | 2.97914 | 0.383284 | 0.247025 | 0.63031 | 0.63031 | -15.467595 | 0.115004 | 0.276117 | 0.196147 | -15.623112 | 0.007462 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.357232426288613, -0.0017635695715449, 1.445902985655337], [1.7371778233365383, 6.727257262082627, 2.062496888976001], [0.012633296782458, -0.0583654748180075, 7.247201662490331]], "pbc": [true, true, true], "a": 4.590... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40948475783907, -0.002409347420016912, 1.4630893713339201], [1.736094590608639, 6.715501474560686, 2.149969056841503], [0.036223601029294714, 0.02508716495659433, 7.262885644434866]], "pbc": [true, true, true], "a": 4... | 0.195756 | 0.276117 | [
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-0.00099... | 1 | 1 | 0.903796 | 0.18861 | 0.911584 | 0.183831 | mattergen | mattergen_base |
mtgn_4054425_GaCuI4 | Ga1 Cu1 I4 | Ga2 Cu2 I8 | I-4 | 82 | -0.000049 | 2026-02-01 22:04:10 | 1,064 | 2.532241 | 2.541218 | 2.572497 | 0.008976 | 0.031279 | 0.040255 | 0.040255 | -15.165984 | 0.025432 | 0.026208 | 0.02896 | -15.652541 | 0.021547 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.488654762822275, -0.0083019748404271, -2.780009646829813], [-1.4059883937519395, 5.298894506649024, -2.785474881619283], [0.193829473514352, 0.2690556506779034, 7.196130214637322]], "pbc": [true, true, true], "a": 6.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.664047314977186, -0.006030303608111629, -2.8681813309717525], [-1.4506949052812836, 5.4679101248522555, -2.878217131983165], [0.1680541914499919, 0.23016508802676294, 7.361203003877825]], "pbc": [true, true, true], "a... | 0.026867 | 0.02896 | [
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0.0444... | 1 | 1 | 0.112217 | 0.026897 | 0.108533 | 0.047179 | mattergen | mattergen_base |
mtgn_3289762_Ba1Bi2Sb1 | Ba1 Bi2 Sb1 | Ba2 Bi4 Sb2 | Cm | 8 | 0.00927 | 2026-02-01 21:12:20 | 1,064 | 4.887974 | 3.820032 | 4.309963 | 1.067942 | 0.489931 | 0.578011 | 1.067942 | -15.421158 | 3.53891 | 1.211835 | 3.717294 | -15.590933 | 0.018861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.417612613743106, 0.0087644256977592, -1.6972991778111473], [-0.7222494898884816, 5.39790549245676, -1.9353131846975806], [-0.2658425241996109, -0.0772112349308865, 5.957225391507234]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500568576914693, -0.0012660691938808884, -1.719985930021853], [-0.8262233885694795, 5.593560499849282, -2.1632532150495174], [-0.27401702405435396, -0.29863433161374486, 6.0285790466273514]], "pbc": [true, true, true]... | 2.82268 | 3.717294 | [
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mtgn_3600128_Ba1Cd1Ag1Sn2 | Ba1 Cd1 Ag1 Sn2 | Ba2 Cd2 Ag2 Sn4 | I-4m2 | 119 | 0.000304 | 2026-02-01 22:09:28 | 1,064 | 3.513278 | 3.486083 | 4.523134 | 0.027194 | 1.037051 | 1.009856 | 1.037051 | -15.072329 | 2.008039 | 2.165797 | 3.821432 | -15.668625 | 0.002973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504859643828544, -0.000203758234807, -1.6716421047004233], [-0.5940669829909371, 4.463862273099968, -1.6779318316966894], [0.0090907494294221, 0.0196526845178701, 6.986863255226801]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.580700429303784, -0.00792871077772338, -1.690815219637119], [-0.6120253629688983, 4.5369232887908355, -1.6980019915387892], [-0.009780414083204923, -0.0030979155884644145, 7.015842806635041]], "pbc": [true, true, true... | 2.66509 | 3.821432 | [
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0.032404... | 1 | 6 | 0.806001 | 1.44585 | 0.760084 | 1.390384 | mattergen | mattergen_base |
mtgn_3509734_K2Sn3Hg1 | K2 Sn3 Hg1 | K2 Sn3 Hg1 | Pmm2 | 25 | 0.006652 | 2026-02-01 22:01:23 | 1,064 | 5.872099 | 2.509676 | 3.996079 | 3.362423 | 1.486403 | 1.87602 | 3.362423 | -14.839538 | 1.624947 | 0.048731 | 2.460762 | -15.66287 | 0.012401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.836717773375973, -0.0001897659973121, -0.0032357143396996], [-0.0011393458637193, 5.473576817227895, -0.0026836173800991], [0.0054418170787076, -0.0010023586200592, 8.42920077055222]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.983134936618727, 0.00045988905375729804, -0.0041525424239164796], [-0.0004578719038474032, 5.153915156160551, -0.0011205341224850356], [0.0041761456746284495, 0.0014442119093155059, 8.630263124015961]], "pbc": [true, ... | 1.378147 | 2.460762 | [
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0.02527789... | 1 | 1 | 1.97388 | 1.904363 | 2.059746 | 1.93474 | mattergen | mattergen_base |
mtgn_3382723_Tl5Hg1Sb3 | Tl5 Hg1 Sb3 | Tl10 Hg2 Sb6 | Cm | 8 | 0.003545 | 2026-02-01 21:15:37 | 1,064 | 7.13739 | 6.618063 | 6.362644 | 0.519327 | 0.255418 | 0.774745 | 0.774745 | -23.684873 | 4.628254 | 4.777599 | 3.238803 | -24.290861 | 0.061853 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.783426180436829, -0.0067085623100047, 1.431170796903068], [1.8945546949309147, 6.057411906732297, 2.33958436711031], [-0.4006848310057196, 0.6070913306220876, 9.731990973874408]], "pbc": [true, true, true], "a": 4.992... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.286432226743688, -0.007533654609739766, 1.6106669980669932], [2.2708649219009898, 5.531818463759889, 2.0546307676542717], [-0.0982315155198258, -0.04035941628129289, 9.814499994259192]], "pbc": [true, true, true], "a"... | 4.214885 | 4.777599 | [
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-0.0... | 1 | 1 | 2.128016 | 2.336033 | 2.051739 | 2.338509 | mattergen | mattergen_base |
mtgn_6072141_ | Ba1 Sn2 Hg1 Pb1 | Ba2 Sn4 Hg2 Pb2 | Imm2 | 44 | 0.003941 | 2026-02-01 21:52:35 | 1,064 | 4.164607 | 3.873773 | 5.234867 | 0.290834 | 1.361094 | 1.07026 | 1.361094 | -14.839034 | 2.89756 | 3.566962 | 3.067203 | -15.632885 | 0.015284 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635409476104331, -0.0375571349774989, -1.691156989826301], [-0.8371488731660465, 4.689292116174917, -2.065257589971598], [0.1153695470325742, 0.4219986274541181, 7.2127550767321225]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.678685603548039, 0.0041858050769781425, -1.7485429977757345], [-0.7912340663546695, 4.703295198492454, -2.1060637253351935], [0.07587047126279184, 0.4093910228546503, 7.336702767622501]], "pbc": [true, true, true], "a... | 3.177242 | 3.566962 | [
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0.04620... | 1 | 1 | 1.460568 | 2.928679 | 1.420726 | 2.945297 | mattergen | mattergen_base |
mtgn_656549_K1Sn1Pb1I6 | K1 Sn1 Pb1 I6 | K1 Sn1 Pb1 I6 | P312 | 149 | 0.003949 | 2026-02-01 21:38:18 | 1,064 | 2.904995 | 2.339159 | 2.341026 | 0.565836 | 0.001867 | 0.563969 | 0.565836 | -23.751478 | 0.396352 | 0.42387 | 0.421311 | -24.298775 | 0.052202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.6988153889485345, -0.013319832752356, 0.0092401957672843], [0.0135470415402174, 6.856203813584085, -3.9760593607866324], [-0.007953693331671, 0.0057978236306726, 7.9287708105154975]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.013735363748541, -0.011587969748026145, 0.0092077700995524], [0.01670245774273607, 7.310175318950498, -4.238921372419617], [-0.008894467127436894, 0.0036338527197384775, 8.448556053838505]], "pbc": [true, true, true],... | 0.413844 | 0.42387 | [
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0.0543681275... | 1 | 1 | 0.081092 | 0.024513 | 0.06168 | 0.015703 | mattergen | mattergen_base |
cd-251023-13270c2f6cd4415298fa4545685eda6e | Rb2 Na1 Tl2 Se3 | Rb2 Na1 Tl2 Se3 | P1 | 1 | 0.009615 | 2026-02-01 21:59:42 | 1,064 | 2.996448 | 2.688722 | 1.836225 | 0.307726 | 0.852497 | 1.160223 | 1.160223 | -24.02725 | 0.697926 | 0.221871 | 0.624597 | -24.30055 | 0.026502 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.91066770652656, -0.0004291250126338, 0.0009459639123112], [-0.0101218092487757, 7.512089702342791, -3.5743454775732912], [0.0010026019974412, 0.0586177414975169, 7.099072626014697]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.895697566691012,0.0,0.0001799989226496433],[-0.008966236332327376,7.696067918258634,-3.701290942258113],[0.0,0.0,7.22653746]],"pbc":[true,true,true],"a":4.895697569999999,"b":8.53985342,"c":7.22653746,"alpha":115.684409,"beta... | 0.514798 | 0.697926 | [
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-0... | 1 | 1 | 0.14917 | 0.208338 | 0.124725 | 0.207072 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-221f5590a0964e18b21511bceee3f131 | Rb1 Sn1 Hg1 As2 | Rb1 Sn1 Hg1 As2 | P3m1 | 156 | 0.008317 | 2026-02-01 21:32:22 | 1,064 | 5.286182 | 5.232924 | 3.812291 | 0.053258 | 1.420633 | 1.473891 | 1.473891 | -15.294717 | 1.630496 | 1.67287 | 0.270113 | -15.635466 | 0.010666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665109998513789, -0.001701359005067, -0.0044474834576404], [-2.3350428858861902, 4.035660760856205, 0.0045719699292918], [0.0061343235954753, -0.0055267317065563, 8.347712277586373]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.672027755692144,0.0,-0.007973699055282966],[-2.3370259021516424,4.049549448101579,0.00906389835801856],[0.0,0.0,8.46704092]],"pbc":[true,true,true],"a":4.67203456,"b":4.67553451,"c":8.46704092,"alpha":89.88892747000001,"beta"... | 1.19116 | 1.67287 | [
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0.04720... | 1 | 1 | 1.384317 | 1.016004 | 1.401191 | 0.994293 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_782374_Na4In2Sn3 | Na4 In2 Sn3 | Na4 In2 Sn3 | P-6m2 | 187 | 0.000442 | 2026-02-01 21:35:12 | 1,064 | 5.616628 | 5.611959 | 6.079149 | 0.004669 | 0.46719 | 0.462521 | 0.46719 | -23.301586 | 1.113738 | 1.113096 | 2.561066 | -24.299419 | 0.006515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.182347102783815, 0.0008605613156779, -0.0002010107230429], [-2.5907283069930997, 4.4887744315869105, 0.0012825089971104], [0.0024433367120063, -0.0022820263189794, 10.416644147837182]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.279870368804949, 0.002179030640905959, -0.0008313931004529987], [-2.6383536336414317, 4.573204452758269, 0.0016510702826278807], [0.001216490448357073, -0.002231991334335409, 10.52290878360204]], "pbc": [true, true, t... | 1.595966 | 2.561066 | [
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-0.0... | 1 | 1 | 1.174345 | 1.78366 | 1.10601 | 1.77632 | mattergen | mattergen_base |
mtgn_3430388_Na4Sb2 | Na4 Sb2 | Na4 Sb2 | P-1 | 2 | 0.005748 | 2026-02-01 21:02:09 | 1,064 | 3.355612 | 3.813115 | 3.936938 | 0.457503 | 0.123823 | 0.581326 | 0.581326 | -15.728816 | 0.477841 | 0.297736 | 0.530641 | -15.600463 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.969989920433874, 0.008296795433041, 2.12903782572962], [1.9751626319098399, 4.787720078948615, 2.25851052931448], [0.0452426669526038, 0.0600448706094264, 6.510380813348503]], "pbc": [true, true, true], "a": 5.4068170... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.197631509963194, 0.10217499652975928, 1.8194481658422632], [2.1585592424117888, 5.146283915276192, 1.8754991217951806], [-0.22969475424676394, -0.18517174668681707, 6.208878733765542]], "pbc": [true, true, true], "a":... | 0.435406 | 0.530641 | [
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-0.... | 1 | 1 | 0.374143 | 0.962917 | 0.210069 | 0.933974 | mattergen | mattergen_base |
mtgn_1319993_Ba1Mg1Tl1Sn2 | Ba1 Mg1 Tl1 Sn2 | Ba2 Mg2 Tl2 Sn4 | I-4m2 | 119 | 0.00819 | 2026-02-01 21:56:39 | 1,064 | 3.707111 | 3.795029 | 4.568512 | 0.087918 | 0.773483 | 0.861402 | 0.861402 | -14.964957 | 2.884834 | 2.811164 | 2.571537 | -15.655479 | 0.006088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.593312522372614, -0.0070309411124473, -1.6472797865861035], [-0.6050431877578846, 4.553731782779775, -1.646023702120508], [0.1171487154189269, 0.1324740567737711, 7.407160790313142]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745165825261428, -0.002956861202575404, -1.721034961491773], [-0.6207223119217498, 4.702295082993243, -1.719562507019309], [-0.032430531660485255, -0.03781626982361111, 7.311481856040715]], "pbc": [true, true, true], ... | 2.755845 | 2.884834 | [
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0.03... | 1 | 6 | 0.851914 | 1.393332 | 0.824948 | 1.331515 | mattergen | mattergen_base |
mtgn_3363137_Li2In1Sn2 | Li2 In1 Sn2 | Li2 In1 Sn2 | Pm | 6 | 0.007039 | 2026-02-01 21:03:40 | 1,064 | 2.728783 | 4.102501 | 3.478997 | 1.373718 | 0.623504 | 0.750214 | 1.373718 | -15.081539 | 5.693545 | 7.046568 | 6.320571 | -15.607369 | 0.027829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.208988258587736, -0.0483798151813239, 0.0671324145611484], [0.1007815836905455, 4.701042817409991, -1.406868840793305], [-0.1496558538610919, -0.0237546922522951, 7.116248637212963]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2479826010942436, -0.04701864481918913, 0.07424304105999724], [0.10321266875733341, 4.659835082293691, -1.5379091234517106], [-0.14494681229871173, -0.12423726833705256, 7.450673805731221]], "pbc": [true, true, true],... | 6.353561 | 7.046568 | [
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0.032... | 1 | 1 | 0.464729 | 2.286909 | 0.419078 | 2.34647 | mattergen | mattergen_base |
cd-251023-97d5e5dffb2747da956025d4fa42a4d1 | K1 Rb1 Cd2 As2 | K1 Rb1 Cd2 As2 | P-3m1 | 164 | 0.001537 | 2026-02-01 21:31:31 | 1,064 | 0.9039 | 0.907605 | 2.501878 | 0.003704 | 1.594273 | 1.597977 | 1.597977 | -15.271301 | 3.335766 | 3.303641 | 0.024322 | -15.625337 | 0.005468 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.573223630239373, 0.0005535451180565, 0.0003575265500855], [-2.286304522961863, 3.9617571081931153, 0.0005557393067178], [-0.0002966480237636, -0.0037129263130237, 10.58182180910625]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.601407774209038,0.0,0.00048718524059589244],[-2.3008775201604075,3.9925107889014697,0.0018874589202918638],[0.0,0.0,10.61632774]],"pbc":[true,true,true],"a":4.6014078,"b":4.608056349999999,"c":10.61632774,"alpha":89.97653166,... | 2.221243 | 3.335766 | [
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mtgn_4181340_LiCaMgSn2 | Li1 Ca1 Mg1 Sn2 | Li2 Ca2 Mg2 Sn4 | I-4m2 | 119 | 0.005483 | 2026-02-01 21:08:42 | 1,064 | 4.005215 | 4.085594 | 4.940569 | 0.08038 | 0.854975 | 0.935355 | 0.935355 | -15.112697 | 1.169463 | 1.233199 | 3.228363 | -15.617366 | 0.003767 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.257542348691282, 0.0131810894958476, -1.4647014180343285], [-0.5089466996175287, 4.2288671717116095, -1.4606616994939816], [0.0157232760740176, 0.0107483146988214, 7.014982349294972]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.261934509811624, 0.013035099479102644, -1.4602919121291984], [-0.5101451937669849, 4.2363696313512165, -1.4577317956402975], [0.07457729956992427, 0.07469075234997485, 7.165597895523346]], "pbc": [true, true, true], "... | 1.877008 | 3.228363 | [
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0.044... | 1 | 1 | 0.508577 | 1.239635 | 0.456476 | 1.148744 | mattergen | mattergen_base |
mtgn_3351365_In1Ge1I4 | In1 Ge1 I4 | In2 Ge2 I8 | C2/m | 12 | 0.009263 | 2026-02-01 20:59:00 | 1,064 | 3.114756 | 3.149468 | 3.051552 | 0.034712 | 0.097916 | 0.063204 | 0.097916 | -15.364878 | 0.114905 | 0.124688 | 0.077911 | -15.600411 | 0.039296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.116407583868043, 0.0028898642911072, -1.0488064068392147], [-0.8591152477583376, 6.7560190799684365, -3.3433456964798305], [-0.0786278441368359, -0.2300339884914691, 8.264046791159599]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.240708342449344, 0.0036773769942323445, -1.0822759165109876], [-0.8703066950596707, 6.871662349403396, -3.3970079825625823], [-0.04116779744015476, -0.08636614247180353, 8.684538380769151]], "pbc": [true, true, true],... | 0.105835 | 0.124688 | [
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cd-251023-b523ea54b39348f1aeb335ecd02e5af1 | Cs1 Rb4 As2 | Cs1 Rb4 As2 | P4/mmm | 123 | 0.008598 | 2026-02-01 21:57:27 | 1,064 | 2.18587 | 2.186024 | 2.551142 | 0.000155 | 0.365118 | 0.365272 | 0.365272 | -15.479202 | 0.290045 | 0.289658 | 0.321287 | -15.637218 | 0.00814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.858285852135224, 0.0006226188486847, 0.0007929971542177], [0.0019657510612833, 5.859262424318349, 0.0001627894541211], [3.33909210281e-05, -0.0018848697107143, 8.78794995831691]], "pbc": [true, true, true], "a": 5.858... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.909287678320051,0.0,0.0007815263158986776],[0.0013557808322185053,5.902376971567735,0.0014279077402838977],[0.0,0.0,9.06536157]],"pbc":[true,true,true],"a":5.90928773,"b":5.9023772999999995,"c":9.06536157,"alpha":89.986138960... | 0.30033 | 0.321287 | [
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mtgn_3699103_Rb2Sn5Hg3 | Rb2 Sn5 Hg3 | Rb2 Sn5 Hg3 | P-4m2 | 115 | 0.002593 | 2026-02-01 21:28:23 | 1,064 | 4.169255 | 4.16975 | 4.162511 | 0.000495 | 0.007239 | 0.006744 | 0.007239 | -23.121051 | 3.094138 | 3.090569 | 1.428669 | -24.297567 | 0.024571 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.225569713589266, 0.0078143797692557, -0.0036481514341762], [-0.0088207020913613, 5.2242308839284215, -0.0138400169682468], [0.0084942973386349, 0.0306992441964999, 11.900058046607292]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.212889982635127, 0.009088778603698432, -0.00374609183661496], [-0.007507191666490427, 5.2131143286953545, -0.01319958891426403], [0.008889140140399827, 0.03456697388959845, 12.831708152289991]], "pbc": [true, true, tr... | 2.537792 | 3.094138 | [
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0.03705... | 1 | 1 | 0.919207 | 2.9239 | 0.870856 | 2.922132 | mattergen | mattergen_base |
mtgn_1387208_Na2Tl1Ga1Te4 | Na2 Tl1 Ga1 Te4 | Na4 Tl2 Ga2 Te8 | I-4 | 82 | 0.007126 | 2026-02-01 22:46:55 | 1,064 | 3.431177 | 3.391656 | 3.352475 | 0.03952 | 0.039181 | 0.078702 | 0.078702 | -24.171513 | 0.140972 | 0.145711 | 0.172589 | -24.307217 | 0.010839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.449582676435072, 0.0027260676012634, -3.4345734279565825], [-1.8382790399969795, 6.182331843237237, -3.435688891405552], [-0.199277301143523, -0.265872797343174, 7.395994526349893]], "pbc": [true, true, true], "a": 7.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.168226207554659, 0.0034240310383162075, -3.28731551417386], [-1.7566357131367534, 5.905676281883239, -3.2871272203015733], [0.3137453229905077, 0.42417484474829864, 8.026464847994717]], "pbc": [true, true, true], "a":... | 0.15309 | 0.172589 | [
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0.018902201... | 1 | 1 | 0.369889 | 0.399766 | 0.436904 | 0.47609 | mattergen | mattergen_base |
mtgn_1323939_Ca1Zn1Sn5 | Ca1 Zn1 Sn5 | Ca1 Zn1 Sn5 | P4/mmm | 123 | 0.009435 | 2026-02-01 23:10:12 | 1,064 | 3.653782 | 3.525491 | 3.195045 | 0.128291 | 0.330446 | 0.458737 | 0.458737 | -23.155424 | 7.004879 | 7.422896 | 4.01323 | -24.313562 | 0.011482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.64818132206877, 0.0003884532281996, 0.0006546421512886], [-0.0002241104310603, 4.655816578454712, -0.0008832198737548], [0.0001541581042581, 0.000494698788701, 8.461910543084812]], "pbc": [true, true, true], "a": 4.64... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.842458665771708, 0.0002871372219654361, 0.0002725536110399485], [-0.00035120372826423073, 4.848138082539825, -0.000704934625555757], [-0.0005482912763786905, 0.0008110688344390532, 8.107363314466296]], "pbc": [true, t... | 6.147001 | 7.422896 | [
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0.099... | 1 | 1 | 0.345422 | 4.862074 | 0.325386 | 4.96912 | mattergen | mattergen_base |
mtgn_649321_K2Rb4Te3 | K2 Rb4 Te3 | K4 Rb8 Te6 | Amm2 | 38 | 0.003131 | 2026-02-02 01:10:21 | 1,064 | 2.213959 | 2.213349 | 2.213821 | 0.000611 | 0.000472 | 0.000138 | 0.000611 | -24.013211 | 0.02482 | 0.017688 | 0.017436 | -24.329645 | 0.010071 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3628279015720945, 0.0043553547650086, -0.0055532590692008], [-0.011576515563332, 8.094866060080317, -4.780280993485425], [0.0090700870569341, -0.0339505180529338, 9.400482146951044]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.987742429799462, 0.004274770464635341, -0.0052571507122776365], [-0.011598690717989664, 8.383740514070372, -4.932378787527291], [0.009221859006666163, -0.01753120210751067, 9.72942830813176]], "pbc": [true, true, true... | 0.019981 | 0.02482 | [
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mtgn_3620055_Rb1In1Sn2Pb1 | Rb1 In1 Sn2 Pb1 | Rb2 In2 Sn4 Pb2 | C2 | 5 | 0.004251 | 2026-02-02 06:16:09 | 1,064 | 3.566124 | 3.657283 | 4.756114 | 0.09116 | 1.098831 | 1.18999 | 1.18999 | -15.338791 | 3.015599 | 2.987176 | 2.738927 | -16.01277 | 0.02242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.834228624495004, 0.0579185709437397, -1.9163277073972136], [-0.7613403948572881, 4.769179276332206, -1.9093891696215852], [0.2835688812960406, 0.3512980552145148, 7.261598083424732]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.003978079618647, -0.001153348343749415, -2.0653290537455558], [-0.8520265452493909, 4.931995692936324, -2.067111331167668], [0.08695771749030157, 0.10059255195840854, 7.306512241745494]], "pbc": [true, true, true], "a... | 2.913901 | 3.015599 | [
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mtgn_561786_Te3Se2 | Te3 Se2 | Te9 Se6 | R-3m | 166 | 0.008817 | 2026-02-02 08:29:40 | 1,064 | 2.275199 | 2.510617 | 3.225806 | 0.235418 | 0.715189 | 0.950607 | 0.950607 | -16.108053 | 6.13377 | 5.367923 | 5.741666 | -16.13221 | 0.01265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.333361710578987, 0.0358807250516306, 0.9984107829008817], [2.065269490537368, 3.7718870389899495, 1.0188270054259883], [0.2892047548623787, 0.2213480242907831, 8.624951307803062]], "pbc": [true, true, true], "a": 4.44... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.238913192256415, 0.09133982886170111, 0.8582673699792984], [2.0761839899127317, 3.6882285407903197, 0.8501452025023435], [-0.16188807385178863, -0.11890638855984263, 9.26022176832097]], "pbc": [true, true, true], "a":... | 5.747786 | 6.13377 | [
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0.06500... | 1 | 1 | 2.236376 | 1.933377 | 2.402526 | 1.952121 | mattergen | chemical_system_energy_above_hull |
cd-251023-923f6d300a104f91b7ddfaa364cd661b | Cs2 K1 F3 | Cs2 K1 F3 | P-3m1 | 164 | 0.002757 | 2026-02-02 07:09:57 | 1,064 | 1.556952 | 1.557049 | 1.55348 | 0.000096 | 0.003569 | 0.003472 | 0.003569 | -24.068626 | 0.000803 | 0.000803 | 0.000805 | -24.388336 | 0.005015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.125182047496418, 0.000691972978789, -0.0015949281375098], [-2.066075288263509, 3.5746269743338717, 0.0011332733974036], [0.0007066144205197, -0.0048437803229956, 10.180785330757747]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.156838317742244,0.0,-0.0018956928550728904],[-2.0825346052026483,3.6030913512747587,0.0030023172272784383],[0.0,0.0,10.2566556]],"pbc":[true,true,true],"a":4.15683875,"b":4.1616375,"c":10.2566556,"alpha":89.95866528,"beta":90... | 0.000803 | 0.000805 | [
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-0... | 8 | 8 | 0.00721 | 0.018682 | 0.002275 | 0.012668 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_2950668_Mg2Tl2Sn2 | Mg2 Tl2 Sn2 | Mg2 Tl2 Sn2 | P4/nmm | 129 | 0.007096 | 2026-02-02 07:12:43 | 1,064 | 5.219579 | 5.225299 | 5.86694 | 0.00572 | 0.641642 | 0.647362 | 0.647362 | -15.296505 | 1.392517 | 1.394255 | 1.843201 | -16.082951 | 0.01581 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.612806925992965, -0.0062122819730012, -0.0009322660287094], [-0.0120350812949744, 4.613873382421239, -0.0133056129318643], [0.0030802174959845, 0.0204555621508855, 7.7161479041440675]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.759517871249887, 0.0037448095915993554, -0.00022337199109978808], [-0.0022598261250946737, 4.7608655111325815, -0.012437711973039318], [0.004617005292780435, 0.02203157228532918, 7.507177045041067]], "pbc": [true, tru... | 1.543324 | 1.843201 | [
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0.0... | 1 | 1 | 1.190162 | 1.359654 | 1.168627 | 1.393402 | mattergen | mattergen_base |
cd-251023-ce6c5ffa5d8d4291944871e510a08e5f | Rb3 Sn5 | Rb3 Sn5 | Pm | 6 | 0.003787 | 2026-02-02 04:01:59 | 1,064 | 3.050847 | 3.446205 | 3.257175 | 0.395358 | 0.18903 | 0.206328 | 0.395358 | -23.383981 | 1.693448 | 0.648481 | 1.444503 | -24.352833 | 0.041488 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.462424365456248, -0.0054960917615606, -0.0164584832707639], [-0.0014048075619747, 7.012292319242353, -2.2265864154946025], [0.0235238504108669, -0.0819528831566507, 8.218362430636542]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.533459172201651,0.0,-0.03260649795494141],[0.01234227441955016,7.2512226383109235,-2.188307763293778],[0.0,0.0,8.33963639]],"pbc":[true,true,true],"a":5.533555240000001,"b":7.574237449999999,"c":8.33963639,"alpha":106.7929857... | 1.262144 | 1.693448 | [
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0.0198... | 1 | 1 | 0.68396 | 2.066136 | 0.692122 | 2.100442 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251207-3187b6ee19f44f7984ffd51e31bfd955 | Be1 Ga2 Te4 | Be1 Ga2 Te4 | P1 | 1 | 0.006785 | 2026-02-01 23:05:41 | 1,064 | 3.447477 | 3.617879 | 3.711946 | 0.170402 | 0.094067 | 0.264469 | 0.264469 | -24.256996 | 0.057404 | 0.103196 | 0.080887 | -24.30735 | 0.049125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.987494516479094, -0.0489824700499236, -0.880375473357049], [-2.114043873057132, 6.734270816006138, -0.0028881562506722], [0.1251309000161764, -0.0292802791550909, 7.818091289103206]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9983540788463223,0.0,-0.9713577845549375],[-2.0225119326726517,6.8289173763856965,0.055356099016480975],[0.0,0.0,8.05439571]],"pbc":[true,true,true],"a":4.11465324,"b":7.1223403,"c":8.05439571,"alpha":89.55468250000001,"beta"... | 0.080496 | 0.103196 | [
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0.029932304... | 1 | 1 | 0.182764 | 0.245371 | 0.199484 | 0.312646 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=04-step=0195.ckpt |
mtgn_6197438_ | Li2 Cd3 Sn2 | Li4 Cd6 Sn4 | C2/m | 12 | 0.003268 | 2026-02-01 22:17:22 | 1,064 | 5.736526 | 5.683819 | 4.066138 | 0.052707 | 1.617681 | 1.670388 | 1.670388 | -14.84167 | 3.555113 | 3.516817 | 4.87085 | -15.670554 | 0.00741 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3309275640545195, -0.0527070100271166, 0.0237828353658748], [-2.212883476703825, 4.889608143246206, 0.4990006918340107], [0.1038984183054999, 0.2207729028608759, 7.1361462410879435]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.474760155076479, -0.0004430615603775798, -0.02056393639984734], [-2.231151198583964, 4.986705971056316, 0.44967940262196665], [0.034868261260053234, 0.12258030477297939, 7.113722415362178]], "pbc": [true, true, true],... | 3.980927 | 4.87085 | [
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-0.0... | 1 | 6 | 1.038356 | 1.948939 | 0.990416 | 1.898172 | mattergen | mattergen_base |
mtgn_574318_Sr1Se3 | Sr1 Se3 | Sr2 Se6 | Cm | 8 | 0.007765 | 2026-02-02 05:14:55 | 1,064 | 2.198846 | 4.086956 | 3.557262 | 1.888111 | 0.529694 | 1.358416 | 1.888111 | -15.973113 | 0.492872 | 1.94191 | 0.67351 | -15.981757 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.29782359936946, 0.1468130397702977, 1.650337450232694], [2.453261148741165, 5.239559198790901, 1.1910842565091502], [-0.2974995887465319, -0.0479248149688709, 5.363654349737113]], "pbc": [true, true, true], "a": 4.606... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.442701583920382, -0.1405450665596969, 2.019989250895261], [2.249737529318485, 5.003994475923598, 1.3503736392182268], [0.04871138532327744, -0.10293627028194816, 5.613222739542519]], "pbc": [true, true, true], "a": 4.... | 1.036097 | 1.94191 | [
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0.06... | 1 | 1 | 0.807978 | 0.18106 | 0.874517 | 0.206421 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_816372_Rb1Mg1F3 | Rb1 Mg1 F3 | Rb1 Mg1 F3 | Pm-3m | 221 | 0.000541 | 2026-02-02 05:24:44 | 1,064 | 1.508045 | 1.508012 | 1.508045 | 0.000033 | 0.000033 | 0 | 0.000033 | -24.126237 | 0.000497 | 0.000497 | 0.000497 | -24.366333 | 0.000173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.103391909260436, 0.0004981428350949, -0.0005599148361812], [-0.0001627095636321, 4.102323387416684, 0.0014480942732737], [0.0010176111855447, -0.0017702070667558, 4.103843791542206]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.123039273334418, 0.00036480926805350085, -0.0007149907388301748], [-0.0002993718553192412, 4.123046495896808, 0.0014612259300091405], [0.0008700847686391654, -0.0017728059547918193, 4.123040295340779]], "pbc": [true, ... | 0.000497 | 0.000497 | [
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... | 8 | 8 | -0.013888 | -0.00261 | -0.016109 | -0.002135 | mattergen | dft_band_gap |
mtgn_6065273_ | Sr1 Mg1 In1 Sn2 | Sr2 Mg2 In2 Sn4 | C2 | 5 | 0.003461 | 2026-02-01 23:42:50 | 1,064 | 3.738725 | 3.766509 | 4.927582 | 0.027785 | 1.161073 | 1.188858 | 1.188858 | -15.045667 | 1.842406 | 1.847347 | 3.447806 | -15.752741 | 0.015021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.427177825546874, 0.0276557975695076, -1.3652725301226412], [-0.4033262518044809, 4.408701514023081, -1.3678523430916913], [0.0092941330768866, 0.0126769907038026, 7.442015551072976]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.421021475315391, -0.00993171943468424, -1.404223793237499], [-0.43972654118956994, 4.395473905932439, -1.4055300658366217], [0.0028955073668166325, 0.00790381593569214, 7.629519791220615]], "pbc": [true, true, true], ... | 2.379187 | 3.447806 | [
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0.03... | 1 | 1 | 0.528826 | 1.308739 | 0.528225 | 1.376526 | mattergen | mattergen_base |
cd-251023-c09c05a349744991ac988af7a7336235 | Mg1 Hg2 Se3 | Mg2 Hg4 Se6 | I-4m2 | 119 | 0.001201 | 2026-02-02 02:15:13 | 1,064 | 2.910987 | 2.883719 | 3.031014 | 0.027268 | 0.147295 | 0.120027 | 0.147295 | -15.569247 | 1.006652 | 1.029192 | 0.289738 | -15.898373 | 0.004362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2090413505872375, -0.0020703151771141, 0.9783771204890563], [-0.2233284245120543, 4.2052549463935645, 0.9656475984809193], [-8.27691199382e-05, 0.0207629994614052, 9.542924847428711]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.278162919130347,0.0,0.9943705266899592],[-0.22273855217968885,4.258581838016077,0.9721317330297542],[0.0,0.0,9.69855207]],"pbc":[true,true,true],"a":4.3922034,"b":4.373805189999999,"c":9.69855207,"alpha":77.15806000999999,"be... | 0.775194 | 1.029192 | [
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0.037557241... | 1 | 1 | 0.226265 | 0.276574 | 0.22924 | 0.356146 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-7c123f543a5b4e599a253484138a2761 | Ba2 Sb2 | Ba4 Sb4 | C2/m | 12 | 0.000083 | 2026-02-02 04:41:34 | 1,064 | 3.744047 | 3.272033 | 4.226731 | 0.472014 | 0.954698 | 0.482684 | 0.954698 | -15.818323 | 1.242693 | 0.845575 | 1.17139 | -15.966222 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.235557067186089, -0.0933975754267812, 0.6504805473905664], [-0.1293533840522571, 4.543178189237608, 1.6891590516313537], [0.3152446148779774, 0.0899272783211085, 6.749649515868019]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.328388067102956,0.0,0.4189699241770563],[-0.12477273005704416,4.494578757624093,1.676236286948262],[0.0,0.0,6.91317887]],"pbc":[true,true,true],"a":5.34483444,"b":4.7986013100000005,"c":6.91317887,"alpha":69.55441281,"beta":8... | 1.086553 | 1.242693 | [
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-0.0021953... | 1 | 1 | 0.22542 | 0.85195 | 0.206554 | 0.809873 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_866188_Al1Ag1I4 | Al1 Ag1 I4 | Al2 Ag2 I8 | I-42m | 121 | -0.000439 | 2026-02-02 06:52:13 | 1,064 | 2.243848 | 2.243291 | 2.238425 | 0.000557 | 0.004866 | 0.005423 | 0.005423 | -15.846755 | 0.007353 | 0.007311 | 0.006835 | -16.041412 | 0.042672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.622947760703613, -0.002973901828586, -2.3133214137837568], [-0.9503061794497026, 5.540338505502582, -2.3231755523448765], [-0.1869645289491703, -0.2055238199152263, 7.552997976975178]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.778583037549625, -0.0014067854193281285, -2.374439562539095], [-0.9755527449241044, 5.6912971144879325, -2.3859311359960884], [-0.048164039617947005, -0.04178746436503156, 8.101702078346301]], "pbc": [true, true, true... | 0.007166 | 0.007353 | [
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0.07444... | 1 | 1 | 0.076084 | 0.050517 | 0.051877 | 0.060766 | mattergen | mattergen_base |
mtgn_3490951_K1Sr1Hg2As2 | K1 Sr1 Hg2 As2 | K1 Sr1 Hg2 As2 | P-3m1 | 164 | 0.006903 | 2026-02-02 00:01:02 | 1,064 | 3.715172 | 3.710792 | 2.872295 | 0.00438 | 0.838497 | 0.842877 | 0.842877 | -15.248865 | 0.281427 | 0.27835 | 0.300961 | -15.752012 | 0.054166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7654860660659395, 0.0045357328644667, -0.0035140180408805], [-2.384585863821121, 4.127452274795459, -0.002506146422114], [0.0065363540563265, 0.0087453739608668, 8.817998057049389]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665769799842662, 0.003087552004877977, -0.003917017111418958], [-2.3358597579573557, 4.039278965410116, -0.002543783513116849], [0.006292047076326422, 0.008942785547389078, 9.645725108957572]], "pbc": [true, true, tru... | 0.286913 | 0.300961 | [
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0.0540257603... | 1 | 1 | 2.830992 | 1.058441 | 2.805238 | 0.992614 | mattergen | mattergen_base |
mtgn_4063235_CsI8 | Cs1 I8 | Cs1 I8 | P1 | 1 | 0.003416 | 2026-02-02 08:35:49 | 1,064 | 2.735978 | 2.427852 | 2.841536 | 0.308126 | 0.413683 | 0.105558 | 0.413683 | -16.008287 | 0.164237 | 0.393784 | 0.142564 | -16.101103 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.80311769772665, -0.0391889451104682, -0.6673408889913431], [-1.1101442628108593, 8.579254492883143, -0.5567440050110478], [0.1448146308264816, 0.1608779227440799, 9.089199698196683]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.025758020044006, -0.06594492766406401, -0.9524950629244225], [-1.2496863028718261, 9.30457784354593, -1.1054076341529955], [-0.10977887142922742, -0.3611858786659888, 10.75184255666544]], "pbc": [true, true, true], "a... | 0.233528 | 0.393784 | [
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0.0671086684... | 1 | 1 | 0.205809 | -0.099051 | 0.184762 | -0.093297 | mattergen | mattergen_base |
mtgn_6139966_ | K1 Tl2 I3 | K2 Tl4 I6 | Immm | 71 | 0.000148 | 2026-02-02 07:16:53 | 1,064 | 2.273411 | 2.309745 | 2.273961 | 0.036335 | 0.035784 | 0.00055 | 0.036335 | -15.814823 | 0.009787 | 0.011083 | 0.009939 | -16.079433 | 0.001327 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.78919615047961, 0.0008184325865068, -1.4424560057393263], [-0.8642003248796293, 6.352583610926785, -2.857614415980912], [-0.0195475619439228, -0.0155652662152473, 8.602787550914153]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.81509983311582, 0.00038573372040441736, -1.4501936771533592], [-0.8765559995205654, 6.435454212883874, -2.8965111513189097], [0.0025971553594669712, -0.01139581306014317, 8.72282972202721]], "pbc": [true, true, true],... | 0.01027 | 0.011083 | [
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0.010307651002... | 1 | 1 | 0.026493 | 0.114724 | 0.023469 | 0.114154 | mattergen | mattergen_base |
mtgn_634208_Te2I6 | Te2 I6 | Te2 I6 | P-1 | 2 | 0.004848 | 2026-02-02 04:49:01 | 1,064 | 3.269085 | 2.51048 | 3.600299 | 0.758605 | 1.089819 | 0.331214 | 1.089819 | -16.046771 | 0.280032 | 0.631672 | 0.264492 | -15.961987 | 0.0375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.383820110165211, -0.1222553532398245, 1.3699250921044457], [2.5468437878681542, 6.845851816823346, 2.1047108730961868], [0.0509190148253945, 0.0796757530764446, 7.032302080990575]], "pbc": [true, true, true], "a": 7.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.5491898948739244, 0.016183651882392763, 1.5438224396571842], [2.768073282937244, 6.858494767107649, 2.1781135145866837], [0.08684845857789142, -0.08575429686440095, 7.747455215924847]], "pbc": [true, true, true], "a":... | 0.392065 | 0.631672 | [
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0.11400416328... | 1 | 1 | 0.214986 | 0.105079 | 0.314638 | 0.22715 | mattergen | mattergen_base |
mtgn_4151217_NaTeI6 | Na1 Te1 I6 | Na3 Te3 I18 | R-3 | 148 | 0.00956 | 2026-02-02 08:21:29 | 1,064 | 3.022804 | 3.06124 | 2.84491 | 0.038436 | 0.216329 | 0.177893 | 0.216329 | -15.764608 | 0.276482 | 0.235134 | 0.429785 | -16.122021 | 0.020286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.706652178019176, -0.005594098179167, 3.561212452845101], [2.404038061314764, 6.242722635673752, 3.5642627059271375], [0.1568603116344, 0.1123633503336274, 7.800459056078358]], "pbc": [true, true, true], "a": 7.5935136... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.797245100565311, -0.006128805856967238, 3.6244164106719543], [2.4387685629539226, 6.34354834216707, 3.6225093799985237], [0.03680251108628885, 0.024132216546503993, 8.167579942118445]], "pbc": [true, true, true], "a":... | 0.3138 | 0.429785 | [
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0.08934809... | 1 | 1 | 0.146399 | 0.002217 | 0.160724 | 0.028967 | mattergen | mattergen_base |
mtgn_4123142_Li3Ga3Sn2 | Li3 Ga3 Sn2 | Li3 Ga3 Sn2 | Pmm2 | 25 | 0.009567 | 2026-02-02 06:27:16 | 1,064 | 6.739121 | 4.362671 | 4.871677 | 2.37645 | 0.509006 | 1.867444 | 2.37645 | -23.685117 | 8.267881 | 6.563353 | 6.653438 | -24.374901 | 0.006287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.297987627685581, 0.0039715037930486, -0.0042622535461273], [-0.0039600467103848, 4.108832282507126, -0.0051422346067188], [0.0082386293285147, 0.0101129558203873, 8.402584966711945]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.271800770366875, 0.003544235371950187, -0.005197389278148854], [-0.004434188997989821, 4.241989880360343, -0.006374051642704434], [0.006655001497310409, 0.008085082971659403, 8.553798508430194]], "pbc": [true, true, t... | 7.161557 | 8.267881 | [
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0.0264471... | 1 | 6 | 0.64724 | 2.012774 | 0.606101 | 2.048606 | mattergen | mattergen_base |
cd-251023-d7141552aad44a5b8757768e61311164 | Cs2 F2 | Cs4 F4 | Fm-3m | 225 | 0.000034 | 2026-02-02 06:55:52 | 1,064 | 1.586348 | 1.586348 | 1.5866 | 0 | 0.000252 | 0.000252 | 0.000252 | -15.890509 | 0.000883 | 0.000883 | 0.000882 | -16.054447 | 0.002039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.297248942574529, 0.0018178364007027, 0.004185073214171], [-0.0024401900082185, 4.296597552399638, -0.0038325721010725], [-0.0026859100406674, 0.0027411781188601, 6.079318524535695]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.331616830605246,0.0,0.006131330159512836],[-0.0042927034816061605,4.332765497401778,-0.005817937786110128],[0.0,0.0,6.12733452]],"pbc":[true,true,true],"a":4.33162117,"b":4.33277153,"c":6.12733452,"alpha":90.07693537000002,"b... | 0.000882 | 0.000883 | [
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-0.197... | 8 | 8 | 0.02085 | 0.004866 | 0.01896 | -0.001299 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251119-3c22a10b44564b9e8950f736d006b924 | Rb3 Na1 Hg2 Te4 | Rb6 Na2 Hg4 Te8 | Amm2 | 38 | 0.003048 | 2026-02-02 09:03:39 | 1,064 | 3.314772 | 2.987026 | 3.375406 | 0.327747 | 0.38838 | 0.060633 | 0.38838 | -24.118828 | 0.698796 | 0.300868 | 0.889923 | -24.407307 | 0.017606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7407540844465315, 0.002344339393085, 0.0171541394631262], [-0.0006829607152987, 4.825363300556611, 0.7458509770760943], [-0.0142189749251603, 0.0187245496125094, 16.328951461350915]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.8709105738505105,0.0,0.021802883801969132],[-0.0024579581238562227,4.865515926448701,0.7600019197542843],[0.0,0.0,16.76107249]],"pbc":[true,true,true],"a":4.87095937,"b":4.92451563,"c":16.76107249,"alpha":81.12204272,"beta":8... | 0.629862 | 0.889923 | [
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0.009... | 1 | 1 | 0.849201 | 0.171727 | 0.883464 | 0.162945 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3554414_Li3Sn2Hg1 | Li3 Sn2 Hg1 | Li6 Sn4 Hg2 | Cm | 8 | 0.006953 | 2026-02-02 00:24:45 | 1,064 | 5.139142 | 5.981827 | 4.295332 | 0.842685 | 1.686495 | 0.84381 | 1.686495 | -15.200842 | 4.194173 | 4.656228 | 4.392594 | -15.781182 | 0.026768 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1594599169095385, -0.0193619025451318, 0.0154176029770031], [-2.123234761863127, 4.531146687914597, -1.7491157476215207], [0.0420280346066634, 0.1000076889575531, 6.353843759071641]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.343242153267306, 0.005650815350247705, -0.007491009852728807], [-2.1797684260274512, 4.487528089939082, -1.6806744429972038], [0.009366916251634995, 0.18378522931669133, 6.36485636330767]], "pbc": [true, true, true], ... | 4.414331 | 4.656228 | [
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0.042860... | 1 | 6 | 0.784568 | 2.077413 | 0.748974 | 2.128281 | mattergen | mattergen_base |
cd-251023-cb07ba4e814941209ed84bbbaef6a26d | Zn3 Te3 | Zn4 Te4 | F-43m | 216 | 0.000017 | 2026-02-02 06:37:50 | 1,064 | 3.587359 | 3.586986 | 3.490582 | 0.000373 | 0.096403 | 0.096776 | 0.096776 | -15.524844 | 0.502835 | 0.503752 | 0.517364 | -16.025957 | 0.000124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.320115299634582, 0.0005281619021514, -0.0008164282277748], [-2.160554543521626, 3.7407438602030343, -0.0002703861356249], [0.0011338365295977, 0.0016375163564046, 10.577589848140542]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.368275048191364,0.0,-0.0012945060026104591],[-2.1851024362171447,3.7829745603723985,-0.0006250862728015161],[0.0,0.0,10.70407122]],"pbc":[true,true,true],"a":4.36827524,"b":4.368703419999999,"c":10.70407122,"alpha":90.0081980... | 0.507983 | 0.517364 | [
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0.0489289... | 1 | 1 | 0.013892 | 0.113051 | 0.027666 | 0.141995 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251116-35d60f486f394f41867c660f588b03b8 | Tl1 Hg2 Se6 | Tl1 Hg2 Se6 | P1 | 1 | 0.008986 | 2026-02-01 23:37:48 | 1,064 | 3.157226 | 3.758419 | 3.916051 | 0.601192 | 0.157632 | 0.758825 | 0.758825 | -23.760788 | 0.884748 | 0.687177 | 0.644093 | -24.311113 | 0.050067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5710528608001635, -0.0427928156656934, -0.1616556990676864], [-0.0216022931745134, 6.288730079230743, -1.3021856766148632], [0.1836309502134984, -0.0545439399661322, 9.386761674794272]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.709285607101107,0.0,-0.2581345820463866],[0.06443505779117824,6.23677133358076,-1.290353223731746],[0.0,0.0,9.53854494]],"pbc":[true,true,true],"a":4.71635499,"b":6.369182049999999,"c":9.53854494,"alpha":101.68864573000002,"b... | 0.738673 | 0.884748 | [
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0.02... | 1 | 1 | 0.56222 | 0.425686 | 0.648298 | 0.448501 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_4132267_KLiZnAs2 | K1 Li1 Zn1 As2 | K2 Li2 Zn2 As4 | I-4m2 | 119 | 0.004808 | 2026-02-02 03:24:09 | 1,064 | 3.129706 | 3.171694 | 3.911003 | 0.041988 | 0.739309 | 0.781297 | 0.781297 | -15.660205 | 0.836756 | 0.821123 | 0.816913 | -15.938129 | 0.002924 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.18009900806916, 0.0021759486717899, -1.6541381027604805], [-0.6531142977413775, 4.127195360185521, -1.6590221421724443], [-0.0169889415993753, -0.0140112468621192, 6.0670766420976205]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.256514049863345, -0.0009234170809820201, -1.6845388738366391], [-0.6669265852534679, 4.20322436506151, -1.6864152074944594], [-0.05614186928617712, -0.0553655763513076, 6.08037265625903]], "pbc": [true, true, true], "... | 0.824931 | 0.836756 | [
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0.022441107... | 1 | 1 | 0.276304 | 0.247545 | 0.2968 | 0.244419 | mattergen | mattergen_base |
mtgn_1275153_Ba1Na2Sb2 | Ba1 Na2 Sb2 | Ba2 Na4 Sb4 | I4/mmm | 139 | 0.002127 | 2026-02-02 03:13:33 | 1,064 | 3.380553 | 3.410023 | 4.102252 | 0.02947 | 0.692229 | 0.721699 | 0.721699 | -15.972727 | 0.27284 | 0.295731 | 0.768943 | -15.934362 | 0.011197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.661533384166871, 0.0016423105778558, -1.6265324109150503], [-0.570962423903693, 4.627433166176186, -1.6242747293424193], [0.0077225602311041, 0.0056909999016271, 7.508389432982321]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.638613277168533, 0.0025854511958431892, -1.6194991281107236], [-0.5672302405576511, 4.604163140558667, -1.6173075052871162], [0.11516525543003082, 0.12702995137337686, 7.784075310705349]], "pbc": [true, true, true], "... | 0.445838 | 0.768943 | [
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cd-251109-e71cd715aef64159a592b3dc48596bec | Cs1 Te2 Se2 | Cs1 Te2 Se2 | Pm | 6 | 0.005512 | 2026-02-02 07:20:21 | 1,064 | 3.635206 | 3.721973 | 4.751423 | 0.086767 | 1.02945 | 1.116217 | 1.116217 | -16.04175 | 0.777961 | 0.872172 | 1.032775 | -16.086981 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.29612212685463, -0.0004800307376638, 0.0002669251759584], [0.0012920263344196, 5.454192065190926, -1.5671097577240036], [-0.0011907212589805, -0.4385622084705572, 7.751968947016901]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.38603423905153,0.0,0.0009865331154026654],[0.0016428424403082842,5.8924539683946024,-1.1759328620187643],[0.0,0.0,7.55145565]],"pbc":[true,true,true],"a":4.38603435,"b":6.00864665,"c":7.55145565,"alpha":101.28601441,"beta":89... | 0.894303 | 1.032775 | [
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0.02... | 1 | 1 | 0.814593 | 0.869143 | 1.123325 | 0.787894 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3575728_Cs2Cd2Ag1Te4 | Cs2 Cd2 Ag1 Te4 | Cs4 Cd4 Ag2 Te8 | C2/m | 12 | 0.003738 | 2026-02-02 08:23:56 | 1,064 | 2.260252 | 2.728371 | 2.752344 | 0.468119 | 0.023973 | 0.492092 | 0.492092 | -23.77625 | 0.756663 | 0.105393 | 0.278563 | -24.396919 | 0.036373 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.441160180731111, 0.0022503840768821, -0.0030466904568769], [-2.223966511013998, 8.822972500487198, -2.7017805213021164], [-0.0001611834439932, 0.167271633784377, 8.429959472458036]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.458903784960141, 0.0003361284349838185, 0.0012482458274572323], [-2.239568657846505, 9.402764404813702, -2.8957863694780466], [0.00798955424705978, -0.020838613276030798, 8.379776844051477]], "pbc": [true, true, true]... | 0.380206 | 0.756663 | [
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mtgn_3548998_Na3Cd2Sb2 | Na3 Cd2 Sb2 | Na9 Cd6 Sb6 | R-3m | 166 | 0.006802 | 2026-02-02 07:11:23 | 1,064 | 4.479264 | 4.502444 | 3.806239 | 0.02318 | 0.696205 | 0.673025 | 0.696205 | -15.741024 | 0.400881 | 0.385879 | 1.393397 | -16.065447 | 0.007164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890861283740971, -0.0168321685391026, 1.4731605703337038], [2.2077519508151755, 4.365497989355896, 1.473472328324963], [0.0111937433275371, 0.0079869724270009, 8.777537228039352]], "pbc": [true, true, true], "a": 5.10... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.909069686392907, -0.003965289078120897, 1.4792298560982258], [2.227573241611853, 4.373983825949742, 1.479245012485171], [-0.037939892541783767, -0.022679867519851474, 8.97648184776677]], "pbc": [true, true, true], "a"... | 0.726719 | 1.393397 | [
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mtgn_3417207_Rb1Cu1Ag1Te2 | Rb1 Cu1 Ag1 Te2 | Rb2 Cu2 Ag2 Te4 | I-4m2 | 119 | 0.007353 | 2026-02-02 07:17:24 | 1,064 | 1.91983 | 1.916605 | 1.680892 | 0.003226 | 0.235712 | 0.238938 | 0.238938 | -15.54864 | 0.447045 | 0.448188 | 0.941434 | -16.066416 | 0.001108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2233288279437895, 0.0008849970053375, -1.1363323105259382], [-0.3118769386585294, 4.213981496028255, -1.1379202302630624], [-0.0709450131507154, -0.084761172067734, 8.120817530299226]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1383161228001235, 0.0029876511201558154, -1.1160315695433318], [-0.3031357313501501, 4.130486883349689, -1.11633802021766], [0.08506535107608582, 0.08664101777254905, 8.551431998396772]], "pbc": [true, true, true], "a... | 0.612223 | 0.941434 | [
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0.0218... | 1 | 1 | 0.368366 | 0.226098 | 0.348178 | 0.213565 | mattergen | mattergen_base |
mtgn_6138542_ | Na1 Ga2 Sn2 | Na2 Ga4 Sn4 | I4/mmm | 139 | 0.005037 | 2026-02-02 00:32:32 | 1,064 | 2.578909 | 2.43076 | 3.785559 | 0.148149 | 1.354798 | 1.206649 | 1.354798 | -15.173235 | 5.649113 | 5.390844 | 1.600517 | -15.80707 | 0.017362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.466475478931077, -0.0361907755586717, -1.7902767725043394], [-0.7635652213693016, 4.411290912852264, -1.7974512339904072], [0.0306423687767493, 0.0312600062041982, 6.462007360807622]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.653029208325419, -0.0015524094465941313, -1.8773070350890346], [-0.7576194513707419, 4.583352413908874, -1.8775002602742725], [-0.153083413286742, -0.17579844926613206, 6.32122069468172]], "pbc": [true, true, true], "... | 4.213491 | 5.649113 | [
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0.0215523... | 1 | 1 | 0.975962 | 2.610465 | 0.947711 | 2.690211 | mattergen | mattergen_base |
mtgn_3428485_K1Ga2Sn2 | K1 Ga2 Sn2 | K2 Ga4 Sn4 | I4/mmm | 139 | 0.000004 | 2026-02-02 03:29:19 | 1,064 | 4.350858 | 4.279636 | 4.673995 | 0.071221 | 0.394358 | 0.323137 | 0.394358 | -15.322037 | 1.153933 | 1.126182 | 0.600771 | -15.94205 | 0.009312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.552637481672495, 0.0018729590643119, -1.8203407537845735], [-0.7271374262134989, 4.495452003601804, -1.8172886039483132], [-0.025845530721202, -0.0345307945194451, 6.536739721733013]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.667763799098339, 0.0017645988262202901, -1.8665056630650678], [-0.7459025057369774, 4.6092806313122745, -1.8639350798202676], [-0.08694679880307156, -0.10713946679872731, 6.551806483216167]], "pbc": [true, true, true]... | 0.960295 | 1.153933 | [
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0.026514421... | 1 | 1 | 0.663894 | 1.876159 | 0.647903 | 1.897824 | mattergen | mattergen_base |
mtgn_2942937_Ba1Zn1Ga1Sn2 | Ba1 Zn1 Ga1 Sn2 | Ba2 Zn2 Ga2 Sn4 | I-4m2 | 119 | 0.005097 | 2026-02-02 06:48:40 | 1,064 | 5.033218 | 5.113673 | 5.910812 | 0.080455 | 0.797139 | 0.877594 | 0.877594 | -15.458009 | 2.612275 | 2.613493 | 1.83221 | -16.051628 | 0.002059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.626387167058813, 0.005474653321329, -1.906057811408973], [-0.7848529220307269, 4.553789200052427, -1.9088114632873665], [-0.0435966797244418, -0.0430432907916234, 6.485413691087223]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.657116971616336, 0.0019545889489275864, -1.915886227300072], [-0.7945449224505611, 4.583925190565238, -1.9210298970282003], [-0.012352306485551343, -0.00914298533953797, 6.595471510198292]], "pbc": [true, true, true],... | 2.35266 | 2.613493 | [
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0.039947397... | 1 | 1 | 0.478309 | 1.809144 | 0.47437 | 1.784333 | mattergen | mattergen_base |
mtgn_4112492_CsInSn2 | Cs2 In2 Sn4 | Cs4 In4 Sn8 | Cm | 8 | 0.004743 | 2026-02-02 08:14:34 | 1,064 | 4.657605 | 4.378903 | 4.715362 | 0.278702 | 0.336458 | 0.057757 | 0.336458 | -23.310463 | 2.168475 | 2.267508 | 2.238534 | -24.403774 | 0.036424 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595332457287946, -0.0056447777824726, 1.2160326135680117], [2.065940458541311, 6.81135133395788, 1.511173540705959], [-0.0534841090164014, -0.005725709584775, 9.50351138302599]], "pbc": [true, true, true], "a": 4.7535... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7685074348282495, -0.005652080692118622, 1.2630830748231063], [2.158075526071077, 6.792415494765352, 1.513453227679533], [0.00817970858914607, -0.04927825389802774, 9.628290718147975]], "pbc": [true, true, true], "a":... | 2.224839 | 2.267508 | [
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mtgn_3056814_Cs1Ba1I3 | Cs1 Ba1 I3 | Cs1 Ba1 I3 | Pm | 6 | 0.009055 | 2026-02-01 23:48:39 | 1,064 | 1.844699 | 1.847705 | 1.840113 | 0.003006 | 0.007593 | 0.004586 | 0.007593 | -15.611744 | 0.003822 | 0.00387 | 0.003804 | -15.724434 | 0.093875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.663841338499312, -0.0081475779539312, 0.0169530650276395], [0.013661359906522, 6.738147585675217, 0.3021911751261233], [0.0017982060315214, -0.1534958961980622, 6.670471632523205]], "pbc": [true, true, true], "a": 6.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.799303181775921, -0.017608349360773337, 0.014878405663883933], [0.003656442024332579, 6.869706215574894, 0.5815571638631875], [-0.00041261434141624294, 0.10640729543388903, 6.904993851747008]], "pbc": [true, true, tru... | 0.003832 | 0.00387 | [
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mtgn_4158874_RbTl2I3 | Rb1 Tl2 I3 | Rb2 Tl4 I6 | Immm | 71 | 0.000291 | 2026-02-02 04:13:25 | 1,064 | 2.208051 | 2.218198 | 2.194536 | 0.010148 | 0.023663 | 0.013515 | 0.023663 | -15.730062 | 0.00942 | 0.010211 | 0.009319 | -15.952915 | 0.004812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9376052072525365, 0.0001726465119368, -1.4909711408508868], [-0.8925725158675576, 6.539615565728291, -2.9444083945781503], [-0.023396901655946, -0.0186220113407636, 8.835792796613154]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.883771769441359, 0.0005759561597418016, -1.4755616996171337], [-0.8927096797100624, 6.538488114739741, -2.9485093791012265], [0.00558804864383261, -0.018447176182593752, 8.83973999646168]], "pbc": [true, true, true], ... | 0.00965 | 0.010211 | [
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mtgn_3542131_K1Tl1Sn1Bi2 | K1 Tl1 Sn1 Bi2 | K2 Tl2 Sn2 Bi4 | I-4m2 | 119 | 0.006851 | 2026-02-02 01:45:58 | 1,064 | 4.370403 | 4.331696 | 4.526897 | 0.038706 | 0.1952 | 0.156494 | 0.1952 | -15.604978 | 2.266279 | 2.235441 | 1.676811 | -15.869345 | 0.003283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985400128597263, 0.0032222557665878, -1.767200837121056], [-0.6259934324513534, 4.949136509013068, -1.766475655547], [-0.0781533087906645, -0.0918584390534639, 7.698249027451904]], "pbc": [true, true, true], "a": 5.28... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.965258557118649, 0.0006342371366988736, -1.762511773552917], [-0.6258848873904601, 4.928780758668551, -1.7614064062050554], [0.03207672215487555, 0.03385690864838126, 7.987961446451979]], "pbc": [true, true, true], "a... | 2.05951 | 2.266279 | [
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cd-251124-ebb97270c931487bb90a88919ab3bde0 | Ge2 Te2 | Ge6 Te6 | R-3m | 166 | -0.000018 | 2026-02-01 23:37:34 | 1,064 | 6.625773 | 6.575809 | 4.854424 | 0.049964 | 1.721385 | 1.771349 | 1.771349 | -15.645001 | 1.071384 | 0.96357 | 0.695582 | -15.74076 | 0.02184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9602313106769103, -0.0028972992123201, 0.9129314990063833], [1.8699962645162782, 3.4918425639630937, 0.9131692840701913], [0.1476728411678626, 0.0910281350297618, 8.423926037331613]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.938313774163417,0.0,0.9035669284534642],[1.8624343240050862,3.467527024714457,0.9027409597751997],[0.0,0.0,8.97532121]],"pbc":[true,true,true],"a":4.04063715,"b":4.03823557,"c":8.97532121,"alpha":77.08246851,"beta":77.0782626... | 0.910179 | 1.071384 | [
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0.101318... | 1 | 1 | 0.862278 | 1.154891 | 0.896361 | 1.282095 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_4075936_Li2TeI8 | Li2 Te1 I8 | Li4 Te2 I16 | C2/m | 12 | 0.002559 | 2026-02-02 06:31:55 | 1,064 | 3.268274 | 3.000673 | 2.863281 | 0.267602 | 0.137391 | 0.404993 | 0.404993 | -24.188536 | 0.063382 | 0.061936 | 0.056386 | -24.366966 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.989183323970013, -0.1138991943798982, -0.9336601997507993], [-1.2035358572831707, 7.971615334207748, -0.5567574058890361], [-0.1582694185424103, 0.5584740222522007, 8.09582078856882]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.115325157533621, -0.060593071323916094, -0.8970612467222482], [-1.2295200932315071, 8.529095966137367, -1.0706671068528797], [-0.04942266085314169, 0.1301840213804359, 8.64086975130805]], "pbc": [true, true, true], "a... | 0.060568 | 0.063382 | [
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0.08516... | 1 | 1 | 0.13303 | -0.021119 | 0.132401 | -0.004121 | mattergen | mattergen_base |
cd-251023-8dadaf4a09f6452d8239392c02c1a636 | Sn1 P1 Se4 | Sn1 P1 Se4 | P-42m | 111 | 0.005555 | 2026-02-02 06:36:40 | 1,064 | 2.647629 | 2.24064 | 2.247538 | 0.406989 | 0.006898 | 0.400091 | 0.406989 | -23.710699 | 0.358944 | 1.619403 | 1.620595 | -24.377441 | 0.014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.225272575030285, -0.0109474926560967, -0.002656290772581], [0.0873390070691073, 5.490068266915608, 0.0058619592159224], [0.0093784691450362, 0.0014754156404538, 5.510509182112768]], "pbc": [true, true, true], "a": 6.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.261153282408587,0.0,-0.013333671427200945],[0.0974690330735588,5.484962480013879,0.004209265339693485],[0.0,0.0,5.50413044]],"pbc":[true,true,true],"a":6.261167480000001,"b":5.48583005,"c":5.50413044,"alpha":89.95603707,"beta... | 1.199647 | 1.620595 | [
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0.... | 1 | 1 | 0.180415 | 0.453139 | 0.201812 | 0.53492 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3671820_Sn1Bi1Sb2 | Sn1 Bi1 Sb2 | Sn1 Bi1 Sb2 | P4/mmm | 123 | 0.005767 | 2026-02-02 05:44:10 | 1,064 | 2.583707 | 2.588666 | 4.300042 | 0.004959 | 1.711376 | 1.716335 | 1.716335 | -15.810033 | 8.90308 | 8.881081 | 4.251819 | -16.008846 | 0.001459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.463925147296018, 0.0076668521663812, 0.0020158952745597], [-0.0069538491464733, 4.466263252930239, -0.0008371640064184], [-0.0002452450187394, -0.0029895245201894, 6.162981456237451]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.463202166348917, 0.007810312806886799, 0.001564176969482203], [-0.0068085426465394824, 4.465122945227333, 0.0009734002989313983], [-0.0009402936458549755, -0.0005082335424737009, 6.31232406430406]], "pbc": [true, true... | 7.345327 | 8.90308 | [
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0.0601200... | 1 | 6 | 0.679518 | 6.773055 | 0.698128 | 6.946095 | mattergen | mattergen_base |
mtgn_3597171_Cd1Sn1Te6 | Cd1 Sn1 Te6 | Cd1 Sn1 Te6 | P2/m | 10 | 0.009583 | 2026-02-02 05:21:56 | 1,064 | 2.815434 | 2.101261 | 2.807549 | 0.714173 | 0.706287 | 0.007885 | 0.714173 | -23.627348 | 5.748936 | 6.926031 | 6.563698 | -24.363167 | 0.013085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.403714054601392, -0.0096031106843223, 0.0040374152324318], [0.0147771720475624, 7.3011258089555575, -2.4591701294188084], [-0.0085607004605389, -0.0552472402757365, 7.594857876064722]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.544741220253868, -0.006308845950274577, 0.006077892977810589], [0.019636795846605954, 7.171852221497715, -2.5707056051447883], [-0.005617828621688857, -0.07836084995344539, 7.867425068954415]], "pbc": [true, true, tru... | 6.412888 | 6.926031 | [
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0.094304514... | 1 | 1 | 1.012434 | 1.834038 | 0.886712 | 2.058954 | mattergen | mattergen_base |
mtgn_1322379_Sr1Cd2As2 | Sr1 Cd2 As2 | Sr1 Cd2 As2 | P-3m1 | 164 | 0.000004 | 2026-02-02 04:06:55 | 1,064 | 2.991549 | 3.001326 | 3.558282 | 0.009777 | 0.556955 | 0.566732 | 0.566732 | -15.591314 | 1.414167 | 1.418506 | 0.135529 | -15.960959 | 0.003929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.470938131025574, 0.0009555996921007, 0.0021091165850579], [-2.2363598311671407, 3.871932935496228, 0.0014520293660007], [-0.0023337871023348, -0.0038645664424647, 7.3933636167169645]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.523381515301909, 0.0011819413416215654, 0.001966077837206629], [-2.262405805849133, 3.917314649181438, 0.001691022013620498], [-0.00264585821137833, -0.003653022692265605, 7.491829009538332]], "pbc": [true, true, true... | 0.989401 | 1.418506 | [
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0.02254... | 1 | 1 | 0.269093 | 0.711704 | 0.287387 | 0.683999 | mattergen | mattergen_base |
cd-251120-84d7a9b3da3a4bc3aefef940470e66f1 | Rb2 Te2 As1 | Rb2 Te2 As1 | Pm | 6 | 0.008791 | 2026-02-02 06:28:28 | 1,064 | 1.949306 | 3.003125 | 3.583174 | 1.053818 | 0.58005 | 1.633868 | 1.633868 | -15.817494 | 0.024393 | 0.207983 | 0.355299 | -16.01329 | 0.021904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.698538654955245, -0.0072360855024439, -0.0070365895601187], [0.0089545076814919, 5.588978926655098, -0.5691249579572603], [0.0077645920105424, -0.0916146804220016, 8.193125441475658]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.893191713654554,0.0,-0.011996755879321955],[0.01783256818782826,5.443528695847192,-0.5159935598708253],[0.0,0.0,8.32439512]],"pbc":[true,true,true],"a":4.89320642,"b":5.467958670000001,"c":8.32439512,"alpha":95.41487427000001... | 0.195892 | 0.355299 | [
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cd-251023-a2ec6cf60af24818bd302c7a2279d840 | Sr1 Sn1 Te2 | Sr1 Sn1 Te2 | Pm | 6 | 0.009684 | 2026-02-02 01:15:34 | 1,064 | 5.554088 | 5.358438 | 5.341396 | 0.195651 | 0.017042 | 0.212692 | 0.212692 | -15.736855 | 0.771297 | 0.700325 | 0.845584 | -15.859955 | 0.015245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.601986311851066, -0.0047550196349088, -0.0145137587367421], [0.0059573994996273, 4.654355367006196, -0.0903143886384776], [0.010501638766034, 0.0603898604369023, 6.609800590898765]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.645646816161371,0.0,-0.022011052560058],[0.010926409837712639,4.732598147607957,-0.13463233638106836],[0.0,0.0,6.68056561]],"pbc":[true,true,true],"a":4.64569896,"b":4.73452537,"c":6.68056561,"alpha":91.62949906,"beta":90.271... | 0.772402 | 0.845584 | [
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0.103386729... | 1 | 1 | 0.727474 | 0.70111 | 0.826041 | 0.904073 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_4119743_RbLiMgTe2 | Rb1 Li1 Mg1 Te2 | Rb2 Li2 Mg2 Te4 | I-4m2 | 119 | 0.000003 | 2026-02-02 04:35:42 | 1,064 | 2.427371 | 2.427165 | 2.417444 | 0.000206 | 0.009721 | 0.009927 | 0.009927 | -15.87654 | 0.011453 | 0.011454 | 0.011624 | -15.964537 | 0.000505 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.414101147371114, 0.0026043249396823, -1.2678443125046182], [-0.3664491601695667, 4.400375801481719, -1.2668420491226007], [-0.0199687267174518, -0.0200852179778018, 8.265429622936109]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408152127942914, 0.0027440760009774497, -1.2651549929373525], [-0.3665870118209451, 4.395943358844944, -1.2668478347113188], [0.04176628402634364, 0.04200476547456276, 8.463015925877384]], "pbc": [true, true, true], "... | 0.01151 | 0.011624 | [
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0.01880... | 1 | 1 | 0.391728 | -0.025145 | 0.344709 | -0.030254 | mattergen | mattergen_base |
mtgn_1354453_Sr2Hg2Sb2 | Sr2 Hg2 Sb2 | Sr2 Hg2 Sb2 | P-6m2 | 187 | 0.003715 | 2026-02-02 06:36:33 | 1,064 | 5.084349 | 5.084517 | 4.628825 | 0.000169 | 0.455693 | 0.455524 | 0.455693 | -15.747286 | 1.045945 | 1.046048 | 2.451432 | -16.021894 | 0.008981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.827080502413369, -0.0086486784085768, 0.0014269139356834], [-2.411850180819626, 4.1847074284630645, 0.0014436554317329], [0.0002549470262208, -0.0038465437538891, 9.243579597981343]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985335697077515, -0.009542271209449553, 0.0011684639704020153], [-2.4914487024317435, 4.323521222960686, 0.00155644384581399], [-0.00012082099070111712, -0.0038601332976086053, 8.87757887987005]], "pbc": [true, true, ... | 1.514475 | 2.451432 | [
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0.035847005... | 1 | 1 | 2.284074 | 1.297845 | 2.095779 | 1.328038 | mattergen | mattergen_base |
mtgn_4170238_Rb2Sn3Hg2 | Rb2 Sn3 Hg2 | Rb4 Sn6 Hg4 | Cm | 8 | 0.003107 | 2026-02-02 01:13:32 | 1,064 | 3.659569 | 4.131265 | 4.343287 | 0.471696 | 0.212023 | 0.683718 | 0.683718 | -14.864758 | 3.598019 | 2.528269 | 3.864343 | -15.817639 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.997430083004628, -0.0074653932326428, 1.6750795312457087], [1.6150890731400422, 5.740891154092589, 3.454249295477109], [-0.0214900554977386, 0.1661487426775975, 8.505466219000375]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.126278600294644, 0.006774190403526118, 1.7021541589157723], [1.67337197388733, 5.352894502973292, 3.5129413125768294], [-0.23044045007085973, -0.1667308492289471, 9.275787036111074]], "pbc": [true, true, true], "a": 5... | 3.330211 | 3.864343 | [
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0.0178549... | 1 | 1 | 1.351304 | 2.054811 | 1.436203 | 2.047296 | mattergen | mattergen_base |
mtgn_6203714_ | K1 In2 Sb2 | K2 In4 Sb4 | I4/mmm | 139 | 0.004027 | 2026-02-02 05:34:01 | 1,064 | 3.75818 | 3.711692 | 3.327208 | 0.046489 | 0.384483 | 0.430972 | 0.430972 | -15.618245 | 0.460782 | 0.501752 | 2.319076 | -16.008011 | 0.003038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.68168801534725, -0.0077999128183848, -1.500851920369392], [-0.4930321732944478, 4.6560240745237556, -1.4990562764234985], [0.0214630736086919, 0.0276819843455389, 8.088668083787955]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712074503626166, 0.001077292726573825, -1.5127686453450522], [-0.4887563706336894, 4.688703297023071, -1.5154480941917194], [0.04745912426328861, 0.048836721260839724, 8.233388061392592]], "pbc": [true, true, true], "... | 1.09387 | 2.319076 | [
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cd-251023-c892b2f6e9d54da39472904b9dc600fd | Rb2 Sn1 Te2 | Rb4 Sn2 Te4 | Cm | 8 | 0.006555 | 2026-02-02 02:41:01 | 1,064 | 2.936215 | 2.72936 | 2.770807 | 0.206855 | 0.041447 | 0.165407 | 0.206855 | -15.617676 | 0.194826 | 0.332276 | 0.061426 | -15.900364 | 0.016518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.751897823658053, 0.0125059430210066, 0.0032944640412627], [-2.393058892110055, 6.23457116073488, -1.6286899899096126], [-0.006728480823637, 0.139590835570444, 7.6053395544168625]], "pbc": [true, true, true], "a": 4.75... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.860197968297256,0.0,0.0076950503383512725],[-2.465672440508361,6.3962243292333705,-1.747304501070396],[0.0,0.0,7.59197692]],"pbc":[true,true,true],"a":4.86020406,"b":7.07419955,"c":7.59197692,"alpha":104.29986791000002,"beta"... | 0.196176 | 0.332276 | [
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cd-251023-30008a8cf3f7479498958225d3de1453 | Rb1 Bi1 I4 | Rb1 Bi1 I4 | Pm | 6 | 0.004409 | 2026-02-01 23:38:43 | 1,064 | 2.471985 | 2.360856 | 2.369186 | 0.111129 | 0.008329 | 0.102799 | 0.111129 | -15.479499 | 0.020227 | 0.018489 | 0.018445 | -15.723755 | 0.019748 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.68728057162093, 0.0016158493695352, -0.042282362745333], [-0.0800462218696163, 8.113334951992268, 0.1648040165978915], [-0.0007590005634574, 0.0102360736013127, 8.199600483319692]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.692261474205378,0.0,-0.043610423348427914],[-0.08317344437771329,8.475656131152313,0.16014822709797355],[0.0,0.0,8.51573853]],"pbc":[true,true,true],"a":4.69246413,"b":8.47757702,"c":8.51573853,"alpha":88.9175724,"beta":90.53... | 0.019054 | 0.020227 | [
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0.033633874... | 1 | 1 | 0.140818 | 0.01605 | 0.110502 | 0.007334 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1393757_K1Cu1Hg1I4 | K1 Cu1 Hg1 I4 | K2 Cu2 Hg2 I8 | I222 | 23 | 0.0031 | 2026-02-01 23:02:17 | 1,064 | 2.607428 | 2.960991 | 2.695197 | 0.353563 | 0.265794 | 0.087769 | 0.353563 | -15.116036 | 0.082342 | 0.139886 | 0.099436 | -15.692979 | 0.014603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.810135815619316, 0.1087762777434546, -1.7966658327046543], [-3.9694549955054708, 5.508582003195248, -1.8773868558605646], [-0.0642938238421688, -0.0864831711013721, 7.046414648971403]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.996420349778811, 0.06908676814698814, -1.7682200442109997], [-4.1357742039054175, 5.5872125401336, -1.939983999687042], [0.009423751996745947, -0.05323978391292632, 7.220885151286819]], "pbc": [true, true, true], "a":... | 0.107221 | 0.139886 | [
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0.04311764... | 1 | 1 | 0.068956 | 0.095057 | 0.064782 | 0.094828 | mattergen | mattergen_base |
mtgn_4124273_CsCd2Sb2Pb | Cs1 Cd2 Sb2 Pb1 | Cs1 Cd2 Sb2 Pb1 | P-3m1 | 164 | 0.005625 | 2026-02-02 00:08:08 | 1,064 | 6.522668 | 6.532157 | 4.115016 | 0.009489 | 2.417141 | 2.407652 | 2.417141 | -15.399414 | 2.284249 | 2.292658 | 0.595028 | -15.771286 | 0.009925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.169362184397498, -0.0016643323226571, 0.0009844043339045], [-2.5833865286027256, 4.476013453763237, -0.0005738836958703], [-0.0024125814226771, 0.0023032171335674, 8.850638038332736]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1678153220439365, -0.001996496864545956, 0.0013557191720493513], [-2.5829007816152347, 4.4771980693979705, -0.0007368971784427816], [-0.001904679256214776, 0.002393528942615291, 9.275759969396498]], "pbc": [true, true... | 1.723978 | 2.292658 | [
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mtgn_671478_Rb1Tl1Sn2Bi1 | Rb1 Tl1 Sn2 Bi1 | Rb2 Tl2 Sn4 Bi2 | Cm | 8 | 0.00655 | 2026-02-02 01:35:24 | 1,064 | 4.450605 | 3.996729 | 4.572738 | 0.453876 | 0.576009 | 0.122133 | 0.576009 | -15.382472 | 2.52887 | 3.693608 | 1.814919 | -15.860228 | 0.025317 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.720004528035512, 0.0072079143980215, -1.6822148212385417], [-0.7329263266847243, 5.047740233025488, -2.086182673596605], [-0.0116313342158748, 0.24492345420626, 7.500638855146102]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.730169813797604, 0.0034841752670919063, -1.6752686052847836], [-0.7691769109905703, 5.081080184726747, -2.1630737768869976], [0.11510797457221718, 0.2886503637108421, 7.825844894685024]], "pbc": [true, true, true], "a... | 2.679132 | 3.693608 | [
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0.012... | 1 | 1 | 0.907464 | 2.494926 | 0.908938 | 2.500301 | mattergen | mattergen_base |
cd-251116-933b3504397b4b8b91283b3594164932 | Rb4 Hg3 Te4 | Rb4 Hg3 Te4 | Pmm2 | 25 | 0.005269 | 2026-02-02 08:41:50 | 1,064 | 2.234427 | 3.179348 | 2.13006 | 0.94492 | 1.049288 | 0.104367 | 1.049288 | -23.956934 | 1.404409 | 0.897024 | 0.029248 | -24.405756 | 0.024618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.857166907737182, 0.0047052508882592, 0.0035812754867551], [0.0461442301120374, 9.57845284122833, -0.0272088312880354], [0.003222693375062, 0.0312063403629288, 10.03839072202039]], "pbc": [true, true, true], "a": 4.857... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.957195394249687,0.0,0.002078508860654528],[0.03786733681652989,9.40289614443149,-0.05785363142466634],[0.0,0.0,10.33415655]],"pbc":[true,true,true],"a":4.95719583,"b":9.403150370000002,"c":10.33415655,"alpha":90.35251907,"bet... | 0.776894 | 1.404409 | [
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0.00012... | 1 | 1 | 0.900815 | 0.274332 | 0.92061 | 0.253231 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3490408_Te1Pb2Se1 | Te1 Pb2 Se1 | Te3 Pb6 Se3 | R-3m | 166 | 0.002238 | 2026-02-02 04:01:53 | 1,064 | 5.84427 | 5.793808 | 5.555409 | 0.050462 | 0.238399 | 0.288861 | 0.288861 | -15.727875 | 0.35042 | 0.311143 | 0.557286 | -15.957384 | 0.00195 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.28752373604268, -0.0004215511637181, 1.2988892087197894], [1.9470832134959128, 3.8196538384478997, 1.2996977427179883], [-0.0039892947756995, -0.0024482355447737, 7.742138470169143]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.32989463504927, -0.0003242315150176166, 1.3122521842371033], [1.9664134507246265, 3.8585570357126384, 1.313075766626687], [-0.0030693030757475313, -0.0018710157517019142, 7.818623192186916]], "pbc": [true, true, true]... | 0.406283 | 0.557286 | [
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0.0507905... | 1 | 1 | 0.699659 | 0.16742 | 0.683212 | 0.18173 | mattergen | mattergen_base |
cd-251119-9544b2854a994819892d34b7fe8ac9fa | K1 Na1 Sb3 | K2 Na2 Sb6 | Imm2 | 44 | 0.008315 | 2026-02-02 06:23:44 | 1,064 | 4.76548 | 4.310981 | 5.486578 | 0.454498 | 1.175596 | 0.721098 | 1.175596 | -15.978745 | 2.524499 | 1.516232 | 2.020504 | -16.008896 | 0.024593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8906609772556005, 0.0158619507185703, -1.7592479681090898], [-0.5929038661562713, 4.589064183296086, -1.6703083670357752], [-0.0940374141394156, 0.0022204288542277, 7.472344121714736]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.775730643464121,0.0,-1.7288999199209774],[-0.6131076747867455,4.71970792249618,-1.6967347299423783],[0.0,0.0,7.56009392]],"pbc":[true,true,true],"a":5.079045,"b":5.05276683,"c":7.56009392,"alpha":109.62138101,"beta":109.90116... | 2.020412 | 2.524499 | [
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-0.0092... | 1 | 1 | 1.09769 | 1.15178 | 1.06529 | 1.146441 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_1377657_Ba1Li1Mg1Sn2 | Ba1 Li1 Mg1 Sn2 | Ba2 Li2 Mg2 Sn4 | I-4m2 | 119 | 0.000005 | 2026-02-02 01:12:30 | 1,064 | 3.935917 | 3.936431 | 4.440456 | 0.000513 | 0.504026 | 0.504539 | 0.504539 | -15.485855 | 2.185348 | 2.355395 | 3.518771 | -15.846796 | 0.003473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5168330884658605, 0.0055604617812929, -1.66283216882249], [-0.6038307163865991, 4.476416943515396, -1.6625548285427358], [0.0189517384891839, 0.0215384522800119, 7.041737713263652]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647446716061787, -0.00012814378551474347, -1.7074647983895936], [-0.6272619255383829, 4.605907938212121, -1.707647782374747], [-0.0754499965365883, -0.08731629169544015, 6.972544172802716]], "pbc": [true, true, true],... | 2.686505 | 3.518771 | [
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0.02979... | 1 | 1 | 0.490093 | 0.848556 | 0.461763 | 0.779349 | mattergen | mattergen_base |
mtgn_1038408_Ag4Te2Se2 | Ag4 Te2 Se2 | Ag2 Te1 Se1 | Pmm2 | 25 | 0.009392 | 2026-02-02 07:49:09 | 1,064 | 2.03512 | 3.078128 | 1.933878 | 1.043008 | 1.14425 | 0.101242 | 1.14425 | -24.17334 | 0.342658 | 1.278894 | 0.630702 | -24.401665 | 0.013513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.42566047996733, -0.0037575835214805, 0.0048488868267745], [0.0036719914841772, 7.549398623477355, 0.000960691349012], [0.0018752598466721, 0.0002426757732559, 6.102698983266134]], "pbc": [true, true, true], "a": 4.425... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5785398691520705, -0.0033681531070184566, 0.001813969122790968], [0.004642795398509942, 7.788022376750933, 0.0002555175195803903], [-0.0023186220692805854, -0.0003431185102719252, 6.0272481189994895]], "pbc": [true, t... | 0.750751 | 1.278894 | [
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0.0695766779554... | 1 | 6 | 0.450417 | 0.654899 | 0.463005 | 0.712555 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251201-7b79504d2e3049d5b45cb2605cbc9cbc | Bi1 Te3 I1 | Bi2 Te6 I2 | Cm | 8 | 0.007277 | 2026-02-01 22:13:24 | 1,064 | 4.047199 | 3.597135 | 4.392196 | 0.450064 | 0.79506 | 0.344996 | 0.79506 | -15.280501 | 2.377335 | 0.620952 | 1.226084 | -15.650032 | 0.078348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.399901657047416, 0.0098331377935064, -0.017336445290192], [2.187603419776328, 3.773450934506972, -0.4664161360037534], [0.0035811298977443, -0.3284571600912966, 11.470836497590051]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.353605340764269,0.0,-0.023356027476283472],[2.15730918189811,3.82450324771896,-0.4551517511744839],[0.0,0.0,13.30957778]],"pbc":[true,true,true],"a":4.353667990000001,"b":4.41451822,"c":13.30957778,"alpha":95.91790516000002,"... | 1.408124 | 2.377335 | [
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0.079855402... | 1 | 1 | 0.557773 | 0.714727 | 0.832574 | 0.932648 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-875d50aa0c9c41c399993900f8d7c859 | Rb3 Ga1 Te4 | Rb3 Ga1 Te4 | P1 | 1 | 0.006878 | 2026-02-02 01:55:10 | 1,064 | 2.946523 | 2.775731 | 3.014248 | 0.170792 | 0.238517 | 0.067725 | 0.238517 | -24.242702 | 0.070693 | 0.085347 | 0.107191 | -24.330099 | 0.040967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.889945840789237, 0.0113003157558072, -0.206418274481746], [-1.2027961743708848, 7.345004539677139, -1.3311454759020076], [0.0816807185497492, -0.0837523665451722, 8.278658785929899]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.834845397651432,0.0,-0.2815335394374048],[-1.1866309475810266,7.310642317958941,-1.315853812276194],[0.0,0.0,8.70794792]],"pbc":[true,true,true],"a":5.8416335,"b":7.522303860000001,"c":8.70794792,"alpha":100.07440817,"beta":9... | 0.087744 | 0.107191 | [
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-0.00841... | 1 | 1 | 0.515142 | 0.150465 | 0.571637 | 0.14996 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_2927852_Rb2Na2I6 | Rb2 Na2 I6 | Rb2 Na2 I6 | P-1 | 2 | 0.004684 | 2026-02-02 05:08:55 | 1,064 | 2.093547 | 2.135488 | 3.246605 | 0.041941 | 1.111117 | 1.153058 | 1.153058 | -24.490042 | 0.028946 | 0.03477 | 0.113318 | -24.355217 | 0.033721 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.895980294779085, -0.1438298053698181, 0.0089177497333204], [-2.864868924113287, 8.609516929152566, -2.703556652130782], [-0.2143623580572512, -0.1879585517590714, 8.859694983606373]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.038454732921435, -0.08898273727160043, 0.06430113600849582], [-2.877836984154916, 8.65532372863008, -2.6748906595586392], [-0.13488482597527904, -0.12021794071254056, 8.90034040992904]], "pbc": [true, true, true], "a"... | 0.059011 | 0.113318 | [
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0.0128007946... | 1 | 6 | 0.101286 | 0.057538 | 0.086891 | 0.052799 | mattergen | mattergen_base |
mtgn_6227320_ | Sr1 Mg1 Ag1 Sn2 | Sr2 Mg2 Ag2 Sn4 | I-4m2 | 119 | 0.000007 | 2026-02-02 08:45:53 | 1,064 | 4.304989 | 4.498026 | 5.587869 | 0.193037 | 1.089844 | 1.282881 | 1.282881 | -15.590392 | 1.745974 | 1.874656 | 3.432373 | -16.146315 | 0.001661 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.359157136284604, 0.0164202660141805, -1.5529731346892353], [-0.5429849187446113, 4.324022946210533, -1.5544700523532138], [0.0169337619622742, 0.0219015601989148, 6.995358355276586]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410248637394557, 0.00554842834923643, -1.564431045348074], [-0.5603817991365032, 4.372764445818232, -1.5661192637361057], [0.011600967366491858, 0.015567633010493857, 7.0315374385587255]], "pbc": [true, true, true], "... | 2.351001 | 3.432373 | [
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0.050... | 1 | 1 | 0.909678 | 1.135278 | 0.889178 | 1.137553 | mattergen | mattergen_base |
mtgn_3140076_Rb2Sr1Hg2Te4 | Rb2 Sr1 Hg2 Te4 | Rb4 Sr2 Hg4 Te8 | C2/m | 12 | 0.000995 | 2026-02-02 04:42:58 | 1,064 | 3.028214 | 2.821056 | 2.934279 | 0.207158 | 0.113223 | 0.093936 | 0.207158 | -23.967074 | 0.509591 | 0.283121 | 0.255719 | -24.359978 | 0.012649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665181933714506, -0.0009826140237004, -1.1722904665092908], [0.067349165540638, 7.442850382630365, 0.2757730310456148], [0.0182275563264177, 0.0115022936944851, 9.942954845629892]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.679087544413474, 7.953497302148005e-05, -1.1754994179496903], [0.09899333011746385, 7.605053080983934, 0.3948445701970166], [0.07577205738568744, 0.16070152526387094, 10.198848872789036]], "pbc": [true, true, true], "... | 0.349477 | 0.509591 | [
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0.034732... | 1 | 1 | 0.716622 | 0.159507 | 0.786296 | 0.162457 | mattergen | mattergen_base |
cd-251023-a4d2abe904ae4201b8a883b681a7ceeb | In2 As2 | In4 As4 | F-43m | 216 | 0.00004 | 2026-02-01 23:23:00 | 1,064 | 4.74537 | 4.417079 | 4.527172 | 0.328292 | 0.110093 | 0.218198 | 0.328292 | -15.378893 | 1.370525 | 1.002439 | 0.709074 | -15.727184 | 0.000807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.359451805740819, -0.0004166494974411, -0.0014573428516169], [-2.18031428100778, 3.5582270475645172, -1.2621620032465122], [0.0020175855606647, 0.0045815572373537, 7.5446304312331245]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.384873386833098,0.0,-0.00263739900399613],[-2.192347408917411,3.5802861739226057,-1.2699353232598014],[0.0,0.0,7.58160203]],"pbc":[true,true,true],"a":4.38487418,"b":4.38606566,"c":7.58160203,"alpha":106.83033487,"beta":90.03... | 1.027346 | 1.370525 | [
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-0.02365566... | 1 | 1 | 0.190358 | 0.521132 | 0.188837 | 0.52119 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_648388_Al1Ag1Se2 | Al1 Ag1 Se2 | Al1 Ag1 Se2 | P-4m2 | 115 | -0 | 2026-02-02 06:31:53 | 1,064 | 2.600334 | 2.600391 | 2.929795 | 0.000057 | 0.329404 | 0.329461 | 0.329461 | -15.783975 | 0.118062 | 0.118463 | 0.026486 | -16.020943 | 0.009719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.939439884891152, -0.0018649596687128, -0.0012527890124417], [0.00187500123547, 3.940647027661527, 0.0014814005977964], [-0.0003208800112184, -0.000495472243517, 6.25495152410644]], "pbc": [true, true, true], "a": 3.93... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.989560809692555, -0.0019818479776924918, -0.0017204012695786123], [0.0018061055628767941, 3.9920518007151045, 0.0014916455094179213], [-0.0010287950137069706, -0.0005308074981465804, 6.386076988680109]], "pbc": [true,... | 0.08767 | 0.118463 | [
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0.0501139... | 1 | 1 | 0.045927 | 0.142964 | 0.048525 | 0.174004 | mattergen | mattergen_base |
mtgn_6154867_ | Ca2 As1 I1 | Ca6 As3 I3 | R-3m | 166 | 0.000007 | 2026-02-02 00:27:50 | 1,064 | 2.824019 | 2.814144 | 2.73768 | 0.009875 | 0.076463 | 0.086339 | 0.086339 | -15.674234 | 0.032932 | 0.031715 | 0.022227 | -15.80125 | 0.005906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.368594932099773, 0.0082176099629212, -0.0034920141573205], [-2.19202047415271, 3.577464137457647, -1.2177889428594777], [0.0056875592416933, -0.0236689959678783, 7.759854652145748]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408144055953764, 0.008751282797160007, -0.003032035594312727], [-2.2116217855435165, 3.6074834746626987, -1.2289854669519327], [0.006628104028985345, -0.0033130283020138284, 7.88997397774797]], "pbc": [true, true, tru... | 0.028958 | 0.032932 | [
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0.0783... | 1 | 1 | 0.144934 | 0.601818 | 0.142087 | 0.670977 | mattergen | mattergen_base |
mtgn_6086890_ | Ba1 Sn3 Hg2 | Ba1 Sn3 Hg2 | Pm | 6 | 0.009249 | 2026-02-02 08:04:20 | 1,064 | 4.267741 | 6.001647 | 5.285305 | 1.733906 | 0.716342 | 1.017565 | 1.733906 | -15.386278 | 6.53607 | 3.803573 | 4.660403 | -16.095009 | 0.056279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.110036190049164, -0.003744065254544, 0.0010510617297198], [0.0056448442469073, 5.161545591454763, -2.2493578090609194], [-0.002884004860337, 0.1518889217686435, 6.645463031339321]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.27998805911033, -0.005324194341613804, 0.002826967896251513], [0.0034035244739436363, 5.80700806739275, -2.364502374573812], [-0.0010006519307378676, -0.1867973322377102, 6.188858192252775]], "pbc": [true, true, true]... | 5.000015 | 6.53607 | [
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0.0701208... | 1 | 1 | 1.049908 | 3.225204 | 1.09648 | 3.305798 | mattergen | mattergen_base |
mtgn_6093475_ | K1 Ag2 Se2 | K2 Ag4 Se4 | I4/mmm | 139 | 0.006445 | 2026-02-02 02:08:20 | 1,064 | 1.986187 | 2.004453 | 2.551947 | 0.018266 | 0.547494 | 0.56576 | 0.56576 | -15.696797 | 0.87094 | 0.922297 | 2.512415 | -15.897562 | 0.002947 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.150389656065279, 0.0026835288169501, 1.309283285514533], [-0.411090104317532, 4.128539026465598, 1.3120747973265252], [0.0044239731355365, 0.0085574087275034, 7.196133594203561]], "pbc": [true, true, true], "a": 4.352... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1140485172254575, 0.0003603837548701001, 1.296254272400201], [-0.40910275976049715, 4.089631671131448, 1.2968767708786186], [-0.1168000480862873, -0.1295992177239752, 7.50960817810009]], "pbc": [true, true, true], "a"... | 1.435217 | 2.512415 | [
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0.047... | 1 | 6 | 0.148181 | 0.216162 | 0.161327 | 0.23328 | mattergen | mattergen_base |
mtgn_3342248_Ca1Sn3Hg2 | Ca1 Sn3 Hg2 | Ca2 Sn6 Hg4 | Imm2 | 44 | 0.007548 | 2026-02-02 02:11:09 | 1,064 | 4.456994 | 4.875447 | 6.245728 | 0.418453 | 1.370281 | 1.788734 | 1.788734 | -15.05407 | 5.338239 | 5.052285 | 4.122065 | -15.861612 | 0.035803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.829326777559359, 0.3756548894188572, -2.049502366198335], [-1.52926090917441, 5.586060872356898, -2.0401059925247735], [-0.5635086452600266, -0.7606318588495155, 5.217185442760965]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.850873888607642, 0.21116380947990007, -2.1306919181155926], [-1.7038043179491489, 5.601160812795004, -2.1476854685561304], [-0.514670873840666, -0.7235048740450651, 5.520221225086494]], "pbc": [true, true, true], "a":... | 4.83753 | 5.338239 | [
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0.09190112... | 1 | 1 | 0.967186 | 4.190681 | 1.185923 | 4.337613 | mattergen | mattergen_base |
cd-251105-b4092cd735ac40d89d390f192682a45e | Rb2 Se2 Br1 | Rb4 Se4 Br2 | Cmmm | 65 | 0.008077 | 2026-02-02 01:18:54 | 1,064 | 1.737529 | 1.988208 | 1.839056 | 0.250679 | 0.149152 | 0.101527 | 0.250679 | -15.791925 | 0.00282 | 0.008525 | 0.005329 | -15.833443 | 0.038405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7142755890312165, -0.0005808717810034, -2.70418616183e-05], [0.0003330268643048, 4.532303118462537, 1.0072474830801252], [-0.0007536105129526, 0.1285110944145561, 9.687719375305157]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.841654811512719,0.0,0.000286679189515056],[0.0009351890255962235,4.5969990463988974,0.9301589063641232],[0.0,0.0,9.47334912]],"pbc":[true,true,true],"a":4.841654819999999,"b":4.690159559999999,"c":9.47334912,"alpha":78.561185... | 0.005558 | 0.008525 | [
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... | 1 | 1 | 0.747153 | 0.104344 | 0.744653 | 0.102653 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_561164_Te4Se1 | Te4 Se1 | Te8 Se2 | C2/m | 12 | 0.006679 | 2026-02-01 23:42:20 | 1,064 | 1.464983 | 1.447695 | 2.149984 | 0.017288 | 0.702289 | 0.685002 | 0.702289 | -15.772422 | 5.824335 | 6.118588 | 4.1861 | -15.732768 | 0.02272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.386314975241393, 0.1017063146393857, 1.0687670555468294], [2.1485550185636058, 3.8452503270403273, 1.041466181941812], [0.4298662890111273, 0.1976419765140538, 9.054015538983847]], "pbc": [true, true, true], "a": 4.51... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.202472133283847, 0.011808151264237027, 0.9506356401650061], [1.9771317369357782, 3.7089092491953233, 0.950218402310426], [0.001132167671842557, 0.004326115168139766, 9.808865441899274]], "pbc": [true, true, true], "a"... | 5.376341 | 6.118588 | [
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0.08383359... | 1 | 1 | 2.851871 | 2.248755 | 2.804628 | 2.498518 | mattergen | chemical_system_energy_above_hull |
cd-251023-9dcf179884e641899142a6cce6354d64 | K1 Na1 Sn1 Te2 | K1 Na1 Sn1 Te2 | P3m1 | 156 | 0.006516 | 2026-02-02 08:43:02 | 1,064 | 3.825131 | 3.777265 | 3.098241 | 0.047867 | 0.679023 | 0.72689 | 0.72689 | -15.996504 | 0.208633 | 0.200568 | 0.065569 | -16.134609 | 0.064787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.375566490963704, 0.4091064438593211, -0.0924160598606905], [-3.049898073238727, 4.442472067169935, 0.0919825358754487], [0.1244063121904738, -0.0636119479463542, 7.1409311994320515]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.66264355496596,0.0,-0.1941207796926527],[-3.5490952512883527,4.411461827126234,0.19648332087324677],[0.0,0.0,7.75108795]],"pbc":[true,true,true],"a":5.6659699,"b":5.66530478,"c":7.75108795,"alpha":88.01247708000001,"beta":91.... | 0.158257 | 0.208633 | [
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0.04225385... | 1 | 1 | 0.371379 | 0.333728 | 0.532145 | 0.351094 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
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